2015
DOI: 10.1002/qua.24950
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DFT studies on hydrogen-bonding, Stacking, and XH···π-Bonded systems in presence of external electric field

Abstract: Effect of external electric field on interaction energy as well as stability of the hydrogen-bonding, stacking, and OAHÁ Á Ápbonded systems are analyzed in the light of density functional theory (DFT) and conceptual DFT. Interaction energy and stability measured in terms of global hardness and highest occupied molecular orbital energy of the considered systems are observed to be sensitive toward the strength and direction of the applied external electric field. The curvature of the potential energy surfaces ge… Show more

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Cited by 20 publications
(12 citation statements)
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References 53 publications
(41 reference statements)
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“…Figure shows the gap between the energies of the HOMO and LUMO calculated at CAM‐B3LYP/aug‐cc‐pV Q Z level of theory for all molecules studied here. As expected, for all systems, the HOMO–LUMO gap (or the hardness) decreases as the applied electric field strength increases. One should highlight that the curves of Figure present significant changes in their slopes after the critical field values, which are also observed in Figure , and where smaller bond distances in the polar molecules are obtained (Fig.…”
Section: Resultssupporting
confidence: 82%
“…Figure shows the gap between the energies of the HOMO and LUMO calculated at CAM‐B3LYP/aug‐cc‐pV Q Z level of theory for all molecules studied here. As expected, for all systems, the HOMO–LUMO gap (or the hardness) decreases as the applied electric field strength increases. One should highlight that the curves of Figure present significant changes in their slopes after the critical field values, which are also observed in Figure , and where smaller bond distances in the polar molecules are obtained (Fig.…”
Section: Resultssupporting
confidence: 82%
“…An external electric field (EEF) can modulate the nature and strength of intermolecular interactions, [1][2][3][4] affect the products of known chemical processes, [5][6][7][8][9] energies of the electronic states 10,11 and consequently response properties of molecules. [12][13][14][15] The EEF has been employed for molecular sensing 16,17 and recently for catalysis.…”
Section: Introductionmentioning
confidence: 99%
“…In the last two decades, the benzene-methane complex has been used as a model system to study the CH-π interaction, which is considered to be a weak hydrogen bond 11 12 and has been found to play important roles in the physical, chemical, and biological properties of a variety of substances 13 14 15 16 17 18 19 20 . Hydrogen bonds are formed between two molecules with strongly contrasting electronegativities, one of which is terminated by a hydrogen atom 21 .…”
mentioning
confidence: 99%