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Title of Journal: J Mol Model

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Abbravation: Journal of Molecular Modeling

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Springer-Verlag

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DOI

10.1016/0035-9203(81)90037-7

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0948-5023

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Substitution cooperative and solvent effects on

Authors: XiuLin An Ran Li QingZhong Li XiaoFeng Liu WenZuo Li JianBo Cheng
Publish Date: 2012/05/09
Volume: 18, Issue: 9, Pages: 4325-4332
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Abstract

Ab initio calculations have been carried out to study the substitution effect on the π pnicogen bond in ZH2PC2HM Z = H H3C NC F M = H CH3 Li dimer cooperative effect of the π pnicogen bond and hydrogen bond in XHFH2YC2H4 X = HO NC F Y = P and As trimer and solvent effect on the π pnicogen bond in FH2PC2H2 FH2PC2H4 FH2AsC2H2 and FH2AsC2H4 dimers The interaction energy of π pnicogen bond increases in magnitude from 151 kcal mol−1 in H3PC2H2 dimer to 753 kcal mol−1 in FH2PC2HLi dimer at the MP2/augccpVTZ level The π pnicogen bond is enhanced by 12–30  due to the presence of hydrogen bond in the trimer The π pnicogen bond is also enhanced in solvents The natural bond orbital analysis and symmetry adapted perturbation theory SAPT were used to unveil the source of substitution cooperative and solvent effects

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