Nayra A. M. Moussa
@compchem.net
Chemistry Department, Faculty of Science
Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt
Nayra A. M. Moussa is a PhD student in the inorganic chemistry program offered by the Faculty of Science, Minia University. Her MSc. thesis is mainly relevant to quantum chemistry approaches and was entitled “Quantum Mechanical Investigation of Noncovalent Interactions in Electrostatic Hole-Containing Complexes” (2021). She obtained her BSc. from Minia University (2019). Ms. Moussa published 30 papers in appreciable international journals (h-index = 8). She was a reviewer board member in numerous highly ranked international journals. She was an affiliated member of the Egyptian Young Academy of Sciences (EYAS). She also participated in versatile international conferences with a plethora of oral presentations. Recently, she participated in the International Student Practice at the Joint Institute for Nuclear Research, Dubna, Russia (2022). Her research interests focus basically on quantum chemistry and its applications in versatile disciplines, including noncovalent interactions, drug
RESEARCH, TEACHING, or OTHER INTERESTS
Physical and Theoretical Chemistry
Scopus Publications
Scopus Publications
Mahmoud A. A. Ibrahim, Manar H. A. Hamad, Nayra A. M. Moussa, Omar H. Abd-Elkader, Shaban R. M. Sayed, Muhammad Naeem Ahmed, Ahmed M. Awad, and Tamer Shoeib
Royal Society of Chemistry (RSC)
The potentiality of the aluminium phosphide (Al12P12) nanocage as a prospective sensor material towards methanol (MeOH) and ethanol (EtOH) molecules was investigated using density functional theory computations.
Mahmoud A.A. Ibrahim, Asmaa M.M. Mahmoud, Mohammed N.I. Shehata, Rehab R.A. Saeed, Nayra A.M. Moussa, Shaban R.M. Sayed, Mohamed Khaled Abd El-Rahman, and Tamer Shoeib
American Chemical Society (ACS)
Mahmoud A. A. Ibrahim, Mohammed N. I. Shehata, Hassan A. A. Abuelliel, Nayra A. M. Moussa, Shaban R. M. Sayed, Muhammad Naeem Ahmed, Mohamed K. Abd El-Rahman, Eslam Dabbish, and Tamer Shoeib
The Royal Society
σ-Hole and lone-pair (lp)-hole interactions of aerogen oxides with Lewis bases (LB) were comparatively inspected in terms of quantum mechanics calculations. The ZO n ⋯ LB complexes (where Z = Kr and Xe, n = 1, 2, 3 and 4, and LB = NH 3 and NCH) showed favourable negative interaction energies. The complexation features were explained in light of σ-hole and lp-hole interactions within optimum distances lower than the sum of the respective van der Waals radii. The emerging findings outlined that σ-hole interaction energies generally enhanced according to the following order: KrO 4 ⋯ < KrO⋯ < KrO 3 ⋯ < KrO 2 ⋯LB and XeO 4 ⋯ < XeO⋯ < XeO 2 ⋯ < XeO 3 ⋯LB complexes with values ranging from –2.23 to –12.84 kcal mol −1 . Lp-hole interactions with values up to –5.91 kcal mol −1 were shown. Symmetry-adapted perturbation theory findings revealed the significant contributions of electrostatic forces accounting for 50–65% of the total attractive forces within most of the ZO n ⋯LB complexes. The obtained observations would be useful for the understanding of hole interactions, particularly for the aerogen oxides, with application in supramolecular chemistry and crystal engineering.
Mahmoud A. A. Ibrahim, Nayra A. M. Moussa, Amna H. M. Mahmoud, Shaban R. M. Sayed, Peter A. Sidhom, Mohamed K. Abd El-Rahman, Tamer Shoeib, and Lamiaa A. Mohamed
Royal Society of Chemistry (RSC)
The efficiency of 6-mercaptopurine and 6-thioguanine expired drugs as corrosion inhibitors of aluminium surface was thoroughly assessed using DFT method.
Mahmoud A. A. Ibrahim, Rehab R. A. Saeed, Mohammed N. I. Shehata, Nayra A. M. Moussa, Ahmed M. Tawfeek, Muhammad Naeem Ahmed, Mohamed K. Abd El-Rahman, and Tamer Shoeib
American Chemical Society (ACS)
For the first time, sigma (σ)- and lone-pair (lp)-hole site-based interactions of SF4 and SeF4 molecules in seesaw geometry with NH3 and FH Lewis bases were herein comparatively investigated. The obtained findings from the electrostatic potential analysis outlined the emergence of sundry holes on the molecular entity of the SF4 and SeF4 molecules, dubbed the σ- and lp-holes. The energetic viewpoint announced splendid negative binding energy values for σ-hole site-based interactions succeeded by lp-hole analogues, which were found to be −9.21 and −0.50 kcal/mol, respectively, for SeF4···NH3 complex as a case study. Conspicuously, a proper concurrence between the strength of chalcogen σ-hole site-based interactions and the chalcogen’s atomic size was obtained, whereas a reverse pattern was proclaimed for the lp–hole counterparts. Further, a higher preference for the YF4···NH3 complexes with elevated negative binding energy was promulgated over the YF4···FH ones, indicating the eminent role of Lewis basicity. The indications of the quantum theory of atoms in molecules generally asserted the closed-shell nature of all the considered interactions. The observation of symmetry-adapted perturbation theory revealed the substantial contributing role of the electrostatic forces beyond the occurrence of σ-hole site-based interactions. In comparison, the dispersion forces were specified to govern the lp–hole counterparts. Such emerging findings would be a gate for the fruitful forthcoming applications of chalcogen bonding interactions in crystal engineering and biological systems.
Mahmoud A. A. Ibrahim, Mohammed N. I. Shehata, Nayra A. M. Moussa, Randa R. A. Hemia, Heba S. M. Abd Elhafez, Mohamed K. Abd El-Rahman, Shaban R. M. Sayed, Peter A. Sidhom, Eslam Dabbish, and Tamer Shoeib
American Chemical Society (ACS)
Structural aspects of molnupiravir complexed with the RNA of the SARS-CoV-2 virus have been recently resolved inside the RNA-dependent RNA polymerase (RdRp), demonstrating the interactions of molnupiravir with purine nucleosides. However, the preference of molnupiravir to interact with one purine nucleoside over another has not been clearly investigated. Herein, the complexation of molnupiravir in its active form with guanosine and adenosine was compared, using sundry density functional theory calculations. The plausible tautomeric structures of the molnupiravir drug in complex with guanosine/adenosine were minutely scrutinized. The relative energy findings outlined the favorability of amino-molnupiravir···keto-amino-guanosine and imino-molnupiravir···amino-adenosine optimized complexes. According to the interaction (Eint) and binding (Ebind) energy values, higher preferential base-pairing of molnupiravir with guanosine over the adenosine one was recognized with Eint/Ebind values of −31.16/–21.81 and −13.93/–12.83 kcal/mol, respectively. This could be interpreted by the presence of three and two hydrogen bonds within the former and latter complexes, respectively. Observable changes in the electronic properties and global indices of reactivity of the studied complexes also confirmed the preferential binding within the studied complexes. The findings from the quantum theory of atoms in molecules and the noncovalent interaction index also support the partially covalent nature of the investigated interactions. For both complexes, changes in thermodynamic parameters outlined the spontaneous, exothermic, and nonrandom states of the inspected interactions. Inspecting the solvent effect on the studied interactions outlined more observable amelioration within the water medium compared with the gas one. These results would be a durable ground for the forthcoming studies concerned with the interactions of the molnupiravir drug with purine nucleosides.
Al-shimaa S.M. Rady, Nayra A.M. Moussa, Lamiaa A. Mohamed, Peter A. Sidhom, Shaban R.M. Sayed, Mohamed K. Abd El-Rahman, Eslam Dabbish, Tamer Shoeib, and Mahmoud A.A. Ibrahim
Elsevier BV
Mahmoud A.A. Ibrahim, Nayra A.M. Moussa, Amna H.M. Mahmoud, Ahmed M. Shawky, and Lamiaa A. Mohamed
Elsevier BV
Mahmoud A. A. Ibrahim, Amna H. M. Mahmoud, Nayra A. M. Moussa, Gamal A. H. Mekhemer, Shaban R. M. Sayed, Muhammad Naeem Ahmed, Mohamed K. Abd El-Rahman, Eslam Dabbish, and Tamer Shoeib
MDPI AG
The potentiality of the β12 borophene (β12) and pristine graphene (GN) nanosheets to adsorb tetrahalomethanes (CX4; X = F, Cl, and Br) were investigated using density functional theory (DFT) methods. To provide a thorough understanding of the adsorption process, tetrel (XC-X3∙∙∙β12/GN)- and halogen (X3C-X∙∙∙β12/GN)-oriented configurations were characterized at various adsorption sites. According to the energetic manifestations, the adsorption process of the CX4∙∙∙β12/GN complexes within the tetrel-oriented configuration led to more desirable negative adsorption energy (Eads) values than that within the halogen-oriented analogs. Numerically, Eads values of the CBr4∙∙∙Br1@β12 and T@GN complexes within tetrel-/halogen-oriented configurations were −12.33/−8.91 and −10.03/−6.00 kcal/mol, respectively. Frontier molecular orbital (FMO) results exhibited changes in the EHOMO, ELUMO, and Egap values of the pure β12 and GN nanosheets following the adsorption of CX4 molecules. Bader charge transfer findings outlined the electron-donating property for the CX4 molecules after adsorbing on the β12 and GN nanosheets within the two modeled configurations, except the adsorbed CBr4 molecule on the GN sheet within the tetrel-oriented configuration. Following the adsorption process, new bands and peaks were observed in the band structure and density of state (DOS) plots, respectively, with a larger number in the case of the tetrel-oriented configuration than in the halogen-oriented one. According to the solvent effect affirmations, adsorption energies of the CX4∙∙∙β12/GN complexes increased in the presence of a water medium. The results of this study will serve as a focal point for experimentalists to better comprehend the adsorption behavior of β12 and GN nanosheets toward small toxic molecules.
Mahmoud A. A. Ibrahim, Manar H. A. Hamad, Amna H. M. Mahmoud, Gamal A. H. Mekhemer, Peter A. Sidhom, Shaban R. M. Sayed, Nayra A. M. Moussa, Abdallah I. M. Rabee, Eslam Dabbish, and Tamer Shoeib
Royal Society of Chemistry (RSC)
The efficacy of the graphene nanosheet to adsorb Favipiravir drug candidate was investigated at various adsorption sites using DFT methods.
Mahmoud A.A. Ibrahim, Al-shimaa S.M. Rady, Nayra A.M. Moussa, Muhammad Naeem Ahmed, Peter A. Sidhom, Ahmed M. Shawky, Alaa M. Alqahtani, and Lamiaa A. Mohamed
Elsevier BV
Mahmoud A. A. Ibrahim, Al-shimaa S. M. Rady, Lamiaa A. Mohamed, Ahmed M. Shawky, Tamer H. A. Hasanin, Peter A. Sidhom, and Nayra A. M. Moussa
Informa UK Limited
The potentiality of B12N12 and Al12N12 nanocarriers to adsorb Molnupiravir anti-COVID-19 drug, for the first time, was herein elucidated using a series of quantum mechanical calculations. Density function theory (DFT) was systematically utilized. Interaction (Eint) and adsorption (Eads) energies showed higher negative values for Molnupiravir···Al12N12 complexes compared with Molnupiravir···B12N12 analogs. Symmetry-adapted perturbation theory (SAPT) results proclaimed that the adsorption process was predominated by electrostatic forces. Notably, the alterations in the distributions of the molecular orbitals ensured that the B12N12 and Al12N12 nanocarriers were efficient candidates for delivering the Molnupiravir drug. From the thermodynamic perspective, the adsorption process of Molnupiravir drug over B12N12 and Al12N12 nanocarriers had spontaneous and exothermic nature. The ESP, QTAIM, NCI, and DOS observations exposed the tendency of BN and Al12N12 to adsorb the Molnupiravir drug. Overall, these findings proposed that the B12N12 and Al12N12 nanocarriers are efficient aspirants for the development of the Molnupiravir anti-COVID-19 drug delivery process.Communicated by Ramaswamy H. Sarma.
Mahmoud A. A. Ibrahim, Mohammed N. I. Shehata, Al-shimaa S. M. Rady, Hassan A. A. Abuelliel, Heba S. M. Abd Elhafez, Ahmed M. Shawky, Hesham Farouk Oraby, Tamer H. A. Hasanin, Mahmoud E. S. Soliman, and Nayra A. M. Moussa
MDPI AG
The effects of Lewis basicity and acidity on σ-hole interactions were investigated using two sets of carbon-containing complexes. In Set I, the effect of Lewis basicity was studied by substituting the X3/X atom(s) of the NC-C6H2-X3 and NCX Lewis bases (LB) with F, Cl, Br, or I. In Set II, the W-C-F3 and F-C-X3 (where X and W = F, Cl, Br, and I) molecules were utilized as Lewis acid (LA) centers. Concerning the Lewis basicity effect, higher negative interaction energies (Eint) were observed for the F-C-F3∙∙∙NC-C6H2-X3 complexes compared with the F-C-F3∙∙∙NCX analogs. Moreover, significant Eint was recorded for Set I complexes, along with decreasing the electron-withdrawing power of the X3/X atom(s). Among Set I complexes, the highest negative Eint was ascribed to the F-C-F3∙∙∙NC-C6H2-I3 complex with a value of −1.23 kcal/mol. For Set II complexes, Eint values of F-C-X3 bearing complexes were noted within the −1.05 to −2.08 kcal/mol scope, while they ranged from −0.82 to −1.20 kcal/mol for the W-C-F3 analogs. However, Vs,max quantities exhibited higher values in the case of W-C-F3 molecules compared with F-C-X3; preferable negative Eint were ascribed to the F-C-X3 bearing complexes. These findings were delineated as a consequence of the promoted contributions of the X3 substituents. Dispersion forces (Edisp) were identified as the dominant forces for these interactions. The obtained results provide a foundation for fields such as crystal engineering and supramolecular chemistry studies that focus on understanding the characteristics of carbon-bearing complexes.
Mahmoud A.A. Ibrahim, Rehab R.A. Saeed, Mohammed N.I. Shehata, Esraa E.B. Mohamed, Mahmoud E.S. Soliman, Jabir H. Al-Fahemi, H.R. Abd El-Mageed, Muhammad Naeem Ahmed, Ahmed M. Shawky, and Nayra A.M. Moussa
Elsevier BV
Mahmoud A. A. Ibrahim, Al-shimaa S. M. Rady, Asmaa M. A. Mandarawe, Lamiaa A. Mohamed, Ahmed M. Shawky, Tamer H. A. Hasanin, Peter A. Sidhom, Mahmoud E. S. Soliman, and Nayra A. M. Moussa
MDPI AG
The efficacy of pure and aluminum (Al)-doped boron nitride nanocarriers (B12N12 and AlB11N12) in adsorbing Chlormethine (CM), an anti-cancer drug, was comparatively dissected by means of the density functional theory method. The CM∙∙∙B12N12 and ∙∙∙AlB11N12 complexes were studied within two configurations, A and B, in which the adsorption process occurred via N∙∙∙ and Cl∙∙∙B/Al interactions, respectively. The electrostatic potential affirmations confirmed the opulent ability of the studied nanocarriers to engage in delivering CM via two prominent electrophilic sites (B and Al). Furthermore, the adsorption process within the CM∙∙∙AlB11N12 complexes was noticed to be more favorable compared to that within the CM∙∙∙B12N12 analog and showed interaction and adsorption energy values up to –59.68 and −52.40 kcal/mol, respectively, for configuration A. Symmetry-adapted perturbation theory results indicated that electrostatic forces were dominant in the adsorption process. Notably, the adsorption of CM over B12N12 and AlB11N12 nanocarriers exhibited predominant changes in their electronic properties. An elemental alteration was also revealed for the softness and hardness of B12N12 and AlB11N12 nanocarriers before and following the CM adsorption. Spontaneity and exothermic nature were obviously observed for the studied complexes and confirmed by the negative values of thermodynamic parameters. In line with energetic manifestation, Gibbs free energy and enthalpy change were drastically increased by the Al doping process, with values raised to –37.15 and –50.14 kcal/mol, respectively, for configuration A of the CM∙∙∙AlB11N12 complex. Conspicuous enhancement was noticed for the adsorption process in the water phase more than that in the gas phase and confirmed by the negative values of the solvation energy up to −53.50 kcal/mol for configuration A of the CM∙∙∙AlB11N12 complex. The obtained outcomes would be the linchpin for the future utilization of boron nitride as a nanocarrier.
Mahmoud A. A. Ibrahim, Amna H. M. Mahmoud, Gamal A. H. Mekhemer, Ahmed M. Shawky, Mahmoud E. S. Soliman, and Nayra A. M. Moussa
MDPI AG
The adsorption of toxic carbon dichalcogenides (CX2; X = O, S, or Se) on β12 borophene (β12) and pristine graphene (GN) sheets was comparatively investigated. Vertical and parallel configurations of CX2⋯β12/GN complexes were studied herein via density functional theory (DFT) calculations. Energetic quantities confirmed that the adsorption process in the case of the parallel configuration was more desirable than that in the vertical analog and showed values up to −10.96 kcal/mol. The strength of the CX2⋯β12/GN complexes decreased in the order CSe2 > CS2 > CO2, indicating that β12 and GN sheets showed significant selectivity for the CSe2 molecule with superb potentiality for β12 sheets. Bader charge transfer analysis revealed that the CO2⋯β12/GN complexes in the parallel configuration had the maximum negative charge transfer values, up to −0.0304 e, outlining the electron-donating character of CO2. The CS2 and CSe2 molecules frequently exhibited dual behavior as electron donors in the vertical configuration and acceptors in the parallel one. Band structure results addressed some differences observed for the electronic structures of the pure β12 and GN sheets after the adsorption process, especially in the parallel configuration compared with the vertical one. According to the results of the density of states, new peaks were observed after adsorbing CX2 molecules on the studied 2D sheets. These results form a fundamental basis for future studies pertaining to applications of β12 and GN sheets for detecting toxic carbon dichalcogenides.
Mahmoud A. A. Ibrahim, Nayra A. M. Moussa, Afnan A. K. Kamel, Mohammed N. I. Shehata, Muhammad Naeem Ahmed, Fouad Taha, Mohammed A. S. Abourehab, Ahmed M. Shawky, Eslam B. Elkaeed, and Mahmoud E. S. Soliman
MDPI AG
For the first time, σ-hole interactions within like⋯like carbon-containing complexes were investigated, in both the absence and presence of the external electric field (EEF). The effects of the directionality and strength of the utilized EEF were thoroughly unveiled in the (F-C-F3)2, (F-C-H3)2, and (H-C-F3)2 complexes. In the absence of the EEF, favorable interaction energies, with negative values, are denoted for the (F-C-F3)2 and (H-C-F3)2 complexes, whereas the (F-C-H3)2 complex exhibits unfavorable interactions. Remarkably, the strength of the applied EEF exhibits a prominent role in turning the repulsive forces within the latter complex into attractive ones. The symmetrical nature of the considered like⋯like carbon-containing complexes eradicated the effect of directionality of the EEF. The quantum theory of atoms in molecules (QTAIM), and the noncovalent interaction (NCI) index, ensured the occurrence of the attractive forces, and also outlined the substantial contributions of the three coplanar atoms to the total strength of the studied complexes. Symmetry-adapted perturbation theory (SAPT) results show the dispersion-driven nature of the interactions.
Mahmoud A. A. Ibrahim, Nayra A. M. Moussa, Sherif M. A. Saad, Muhammad Naeem Ahmed, Ahmed M. Shawky, Mahmoud E. S. Soliman, Gamal A. H. Mekhemer, and Al-shimaa S. M. Rady
American Chemical Society (ACS)
σ-Hole and lone-pair (lp)-hole interactions within σ-hole···σ-hole, σ-hole···lp-hole, and lp-hole···lp-hole configurations were comparatively investigated on the pnicogen···pnicogen homodimers (PCl3)2, for the first time, under field-free conditions and the influence of the external electric field (EEF). The electrostatic potential calculations emphasized the impressive versatility of the examined PCl3 monomers to participate in σ-hole and lp-hole pnicogen interactions. Crucially, the sizes of σ-hole and lp-hole were enlarged under the influence of the positively directed EEF and decreased in the case of reverse direction. Interestingly, the energetic quantities unveiled more favorability of the σ-hole···lp-hole configuration of the pnicogen···pnicogen homodimers, with significant negative interaction energies, than σ-hole···σ-hole and lp-hole···lp-hole configurations. Quantum theory of atoms in molecules and noncovalent interaction index analyses were adopted to elucidate the nature and origin of the considered interactions, ensuring their closed shell nature and the occurrence of attractive forces within the studied homodimers. Symmetry-adapted perturbation theory-based energy decomposition analysis alluded to the dispersion force as the main physical component beyond the occurrence of the examined interactions. The obtained findings would be considered as a fundamental underpinning for forthcoming studies pertinent to chemistry, materials science, and crystal engineering.
Mahmoud A. A. Ibrahim, Amna H. M. Mahmoud, Kamal A. Soliman, Gamal A. H. Mekhemer, Muhammad Naeem Ahmed, Ahmed M. Shawky, Mohammed A. S. Abourehab, Eslam B. Elkaeed, Mahmoud E. S. Soliman, and Nayra A. M. Moussa
MDPI AG
The versatility of striped borophene (sB), β12 borophene (β12), and pristine graphene (GN) to adsorb π-systems was comparatively assessed using benzene (BNZ) and hexafluorobenzene (HFB) as electron-rich and electron-deficient aromatic π-systems, respectively. Using the density functional theory (DFT) method, the adsorption process of the π-systems on the investigated 2D sheets in the parallel configuration was observed to have proceeded more favorably than those in the vertical configuration. According to the observations of the Bader charge transfer analysis, the π-system∙∙∙sB complexes were generally recorded with the largest contributions of charge transfer, followed by the π-system∙∙∙β12 and ∙∙∙GN complexes. The band structures of the pure sheets signaled the metallic and semiconductor characters of the sB/β12 and GN surfaces, respectively. In the parallel configuration, the adsorption of both BNZ and HFB showed more valence and conduction bands compared to the adsorption in the vertical configuration, revealing the prominent preferentiality of the anterior configuration. The density-of-states (DOSs) results also affirmed that the adsorption process of the BNZ and HFB on the surface of the investigated 2D sheets increased their electrical properties. In all instances, the sB and β12 surfaces demonstrated higher adsorptivity towards the BNZ and HFB than the GN analog. The findings of this work could make a significant contribution to the deep understanding of the adsorption behavior of aromatic π-systems toward 2D nanomaterials, leading, in turn, to their development of a wide range of applications.
Mahmoud A. A. Ibrahim, Rehab R. A. Saeed, Mohammed N. I. Shehata, Muhammad Naeem Ahmed, Ahmed M. Shawky, Manal M. Khowdiary, Eslam B. Elkaeed, Mahmoud E. S. Soliman, and Nayra A. M. Moussa
MDPI AG
In the current study, unexplored type IV halogen⋯halogen interaction was thoroughly elucidated, for the first time, and compared to the well-established types I–III interactions by means of the second-order Møller–Plesset (MP2) method. For this aim, the halobenzene⋯halobenzene homodimers (where halogen = Cl, Br, and I) were designed into four different types, parodying the considered interactions. From the energetic perspective, the preference of scouted homodimers was ascribed to type II interactions (i.e., highest binding energy), whereas the lowest binding energies were discerned in type III interactions. Generally, binding energies of the studied interactions were observed to decline with the decrease in the σ-hole size in the order, C6H5I⋯IC6H5 > C6H5Br⋯BrC6H5 > C6H5Cl⋯ClC6H5 homodimers and the reverse was noticed in the case of type IV interactions. Such peculiar observations were relevant to the ample contributions of negative-belt⋯negative-belt interactions within the C6H5Cl⋯ClC6H5 homodimer. Further, type IV torsional trans → cis interconversion of C6H5X⋯XC6H5 homodimers was investigated to quantify the π⋯π contributions into the total binding energies. Evidently, the energetic features illustrated the amelioration of the considered homodimers (i.e., more negative binding energy) along the prolonged scope of torsional trans → cis interconversion. In turn, these findings outlined the efficiency of the cis configuration over the trans analog. Generally, symmetry-adapted perturbation theory-based energy decomposition analysis (SAPT-EDA) demonstrated the predominance of all the scouted homodimers by the dispersion forces. The obtained results would be beneficial for the omnipresent studies relevant to the applications of halogen bonds in the fields of materials science and crystal engineering.
Mahmoud A.A. Ibrahim, Yasmeen A.M. Mohamed, Heba S.M. Abd Elhafez, Mohammed N.I. Shehata, Mahmoud E.S. Soliman, Muhammad Naeem Ahmed, H.R. Abd El-Mageed, and Nayra A.M. Moussa
Elsevier BV
Mahmoud A. A. Ibrahim, Mohammed N. I. Shehata, Mahmoud E. S. Soliman, Mahmoud F. Moustafa, H. R. Abd El-Mageed, and Nayra A. M. Moussa
Royal Society of Chemistry (RSC)
Chalcogen⋯chalcogen interactions were divided into four types of like⋯like and unlike YCY⋯YCY complexes (where Y = O, S, or Se).
Mahmoud A. A. Ibrahim, Al-shimaa S. M. Rady, Mahmoud E. S. Soliman, Mahmoud F. Moustafa, H. R. Abd El-Mageed, and Nayra A. M. Moussa
Springer Science and Business Media LLC
Mahmoud A. A. Ibrahim, Yasmeen A. M. Mohamed, Hassan A. A. Abuelliel, Al‐shimaa S. M. Rady, Mahmoud E. S. Soliman, Muhammad Naeem Ahmed, Lamiaa A. Mohamed, and Nayra A. M. Moussa
Wiley
AbstractIn the current study, σ‐hole interactions of group IV–VIII element‐containing molecules in tetrahedral geometry with Lewis bases were comparatively scrutinized. The FSiF3, OPF3, NSF3, FClO3, and OArO3 molecules were devoted as Lewis acid centers to interact with NH3 and NCH Lewis bases. According to the results, the most significant σ‐hole interactions were ascribed to the FSiF3⋅⋅⋅ and FClO3⋅⋅⋅Lewis base complexes with interaction energy up to –29.74 kcal mol−1 in the case of the FSiF3⋅⋅⋅NH3 complex. Symmetry‐adapted perturbation theory‐based energy decomposition analysis (SAPT‐EDA) demonstrated that the electrostatic energy (Eelst) was the most prevalent force dominating the explored interactions, while the exchange energies exhibited unfavorable contribution. Quantum theory of atoms in molecules (QTAIM) and noncovalent interaction (NCI) results emphasized the closed‐shell nature for all the investigated complexes except FSiF3⋅⋅⋅NH3 complex that demonstrated a covalent nature. Crucially, the utilization of the positively‐ and negatively‐directed external electric field (EEF) led to amelioration and debilitation of the strength of the studied interactions, respectively. The present findings provide knowledge essential to further expanded applications in the fields pertinent to materials science and crystal engineering.
Mahmoud A. A. Ibrahim, Afnan A. K. Kamel, Mahmoud E. S. Soliman, Mahmoud F. Moustafa, H. R. Abd El-Mageed, Fouad Taha, Lamiaa A. Mohamed, and Nayra A. M. Moussa
American Chemical Society (ACS)
A quantum chemical study was accomplished on the σ-hole interactions of the barely explored group IV elements, for the first time, in the absence and presence of the positively and negatively directed external electric field (EEF). The analyses of molecular electrostatic potential addressed the occurrence of the σ-hole on all the inspected tetrel atoms, confirming their salient versatility to engage in σ-hole interactions. MP2 energetic findings disclosed the occurrence of favorable σ-hole interactions within the tetrel bonding complexes. The tetrel bonding interactions became stronger in the order of C < Si < Ge < Sn for F–T–F3···FH complexes with the largest interaction energy amounting to −19.43 kcal/mol for the optimized F–Sn–F3···FH complex under the influence of +0.020 au EEF. The interaction energy conspicuously evolved by boosting the magnitude of the positively directed EEF value and declining the negatively directed EEF one. The decomposition analysis for the interaction energies was also executed in terms of symmetry-adapted perturbation theory, illuminating the dominant electrostatic contribution to all the studied complexes’ interactions except carbon-based interactions controlled by dispersion forces. The outcomes that emerged from the current work reported significantly how the direction and strength of the EEF affect the tetrel-bonding interactions, leading to further improvements in the forthcoming studies of supramolecular chemistry and materials science.