Esrafili Mehdi D, Mohammadian-Sabet Fariba, Solimannejad Mohammad
Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, Maragheh, Iran.
Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, Maragheh, Iran.
J Mol Graph Model. 2015 Apr;57:99-105. doi: 10.1016/j.jmgm.2015.01.010. Epub 2015 Feb 4.
In this work, the interplay between anion-π and pnicogen bond interactions is investigated by ab initio calculations. Cooperative effects are observed in the studied complexes in which anion-π 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 -4.1kcalmol(-1). The effect of an anion-π bond on a pnicogen bond is more pronounced than that of a pnicogen bond on an anion-π bond. The enhancing mechanism is analyzed in views with the charge-transfer, electrostatic potential and electron density analysis.
在这项工作中，通过从头算计算研究了阴离子-π相互作用与氮族元素键相互作用之间的相互影响。在所研究的阴离子-π相互作用与氮族元素键相互作用共存的配合物中观察到了协同效应。根据配合物的能量、几何结构、电荷转移和电子密度性质对这些效应进行了详细分析。协同能范围为-1.8至-4.1千卡/摩尔。阴离子-π键对氮族元素键的影响比对阴离子-π键的氮族元素键的影响更为显著。通过电荷转移、静电势和电子密度分析对增强机制进行了分析。
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