External electric field effects on the σ-hole and lone-pair hole interactions of group V elements: a comparative investigation

Saad, Sherif M. A.; Al‐Fahemi, Jabir H.; Mekhemer, Gamal A. H.; Ahmed, Saleh A.; Shawky, Ahmed M.; Moussa, Nayra A. M.

doi:10.1039/d0ra09765a

Cited by 15 publications

(27 citation statements)

References 83 publications

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“…These results are in line with those of earlier studies related to the electric field effect on the σ-hole interactions. 70,71 Interaction Energy. Toward an in-depth investigation of the tetrel-bonding interactions, the interactions of F−T−F 3 molecules with FH were characterized, for the first time, in the absence and presence of an EEF.…”

Section: ■ Introductionmentioning

confidence: 77%

“…69 The directionality of the employed EEF was announced as the most influential parameter controlling the impact of the EEF on noncovalent interactions. 71 Along with the EEF directionality, the magnitude of the implemented EEF value substantially expressed its strength and significantly affected its role in regulating noncovalent interactions. 71 A recent theoretical study also sparked an upsurge of interest in the effect of the EEF's magnitude on the cation•••π interactions.…”

Section: ■ Introductionmentioning

confidence: 99%

“…71 Along with the EEF directionality, the magnitude of the implemented EEF value substantially expressed its strength and significantly affected its role in regulating noncovalent interactions. 71 A recent theoretical study also sparked an upsurge of interest in the effect of the EEF's magnitude on the cation•••π interactions. 65 As well, the anion-based interactions have been well identified with a prolific sensitivity to the EEF influence.…”

Section: ■ Introductionmentioning

confidence: 99%

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Effect of External Electric Field on Tetrel Bonding Interactions in (FTF₃···FH) Complexes (T = C, Si, Ge, and Sn)

et al. 2021

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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.

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Section: ■ Introductionmentioning

confidence: 77%

Section: ■ Introductionmentioning

confidence: 99%

Section: ■ Introductionmentioning

confidence: 99%

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Effect of External Electric Field on Tetrel Bonding Interactions in (FTF₃···FH) Complexes (T = C, Si, Ge, and Sn)

et al. 2021

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“…The Point-of-charge (PoC) approach was documented as an informative tool for elucidating the electrostatic inclination of the group III-VIII element-containing molecules to participate in noncovalent interactions [ 48 , 49 , 50 , 51 , 52 , 53 , 54 , 55 , 56 ]. With the help of the PoC approach, negatively and positively charged points were utilized to parody the nucleophilic and electrophilic effects on the inspected molecular systems, respectively.…”

Section: Resultsmentioning

confidence: 99%

Type I–IV Halogen⋯Halogen Interactions: A Comparative Theoretical Study in Halobenzene⋯Halobenzene Homodimers

Saeed

Shehata

Ahmed

et al. 2022

IJMS

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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.

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“… 67 , 68 Subsequently, a flurry of studies has been devoted to illustrating the EEF effect on variant noncovalent interactions. 69 − 72 Upon careful literature review, the EEF has demonstrated exceptional influence on the strength of the noncovalently bonded complexes. Nevertheless, there is a paucity in the literature relevant to its effect on versatile σ-hole and lp-hole interactions, in particular, within pnicogen-bearing complexes.…”

Section: Introductionmentioning

confidence: 99%

σ-Hole and LP-Hole Interactions of Pnicogen···Pnicogen Homodimers under the External Electric Field Effect: A Quantum Mechanical Study

et al. 2022

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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 (PCl 3 ) 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 PCl 3 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.

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External electric field effects on the σ-hole and lone-pair hole interactions of group V elements: a comparative investigation

Abstract: σ-hole and lone-pair (lp) hole interactions of trivalent pnicogen-bearing compounds were comparatively investigated under field-free and external electric field (EEF) conditions.

Cited by 15 publications

References 83 publications

Effect of External Electric Field on Tetrel Bonding Interactions in (FTF₃···FH) Complexes (T = C, Si, Ge, and Sn)

Effect of External Electric Field on Tetrel Bonding Interactions in (FTF₃···FH) Complexes (T = C, Si, Ge, and Sn)

Type I–IV Halogen⋯Halogen Interactions: A Comparative Theoretical Study in Halobenzene⋯Halobenzene Homodimers

σ-Hole and LP-Hole Interactions of Pnicogen···Pnicogen Homodimers under the External Electric Field Effect: A Quantum Mechanical Study

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External electric field effects on the σ-hole and lone-pair hole interactions of group V elements: a comparative investigation

Abstract: σ-hole and lone-pair (lp) hole interactions of trivalent pnicogen-bearing compounds were comparatively investigated under field-free and external electric field (EEF) conditions.

Cited by 15 publications

References 83 publications

Effect of External Electric Field on Tetrel Bonding Interactions in (FTF3···FH) Complexes (T = C, Si, Ge, and Sn)

Effect of External Electric Field on Tetrel Bonding Interactions in (FTF3···FH) Complexes (T = C, Si, Ge, and Sn)

Type I–IV Halogen⋯Halogen Interactions: A Comparative Theoretical Study in Halobenzene⋯Halobenzene Homodimers

σ-Hole and LP-Hole Interactions of Pnicogen···Pnicogen Homodimers under the External Electric Field Effect: A Quantum Mechanical Study

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Effect of External Electric Field on Tetrel Bonding Interactions in (FTF₃···FH) Complexes (T = C, Si, Ge, and Sn)

Effect of External Electric Field on Tetrel Bonding Interactions in (FTF₃···FH) Complexes (T = C, Si, Ge, and Sn)