Mutual influence between anion-π and pnicogen bond interactions: The enhancement of P•••N and P•••O interactions by an anion-π bond

被引：23
|
作者：
Esrafili, Mehdi D. [1 ]
Mohammadian-Sabet, Fariba [1 ]
Solimannejad, Mohammad [2 ]
机构：
[1] Univ Maragheh, Lab Theoret Chem, Dept Chem, Maragheh, Iran
[2] Arak Univ, Dept Chem, Fac Sci, Arak 3815688349, Iran
来源：
JOURNAL OF MOLECULAR GRAPHICS & MODELLING | 2015年 / 57卷
关键词：
Anion-pi; Pnicogen bond; Interplay; Ab initio; QTAIM; CATION-PI; HALOGEN BONDS; ENERGIES; ATOMS; N-14; CH3; CN;
D O I：
10.1016/j.jmgm.2015.01.010
中图分类号：
Q5 [生物化学];
学科分类号：
071010 ; 081704 ;
摘要：
In this work, the interplay between anion-pi and pnicogen bond interactions is investigated by ab initio calculations. Cooperative effects are observed in the studied complexes in which anion-pi and pnicogen bond interactions coexist. These effects are analyzed in detail in terms of the energetic, geometric, charge-transfer and electron density properties of the complexes. The cooperative energy ranges from -1.8 to -4.1 kcal mol(-1). The effect of an anion-pi bond on a pnicogen bond is more pronounced than that of a pnicogen bond on an anion-is bond. The enhancing mechanism is analyzed in views with the charge-transfer, electrostatic potential and electron density analysis. (C) 2015 Elsevier Inc. All rights reserved.
引用
收藏
页码：99 / 105
页数：7
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