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XBr∙∙∙OFH2P∙∙∙NH3（X = F、Cl、CN、NC、OH和NO2）配合物中卤键与磷氮键之间的协同效应。

Cooperative effects between halogen bonds and pnicogen bonds in XBr∙∙∙OFH2P∙∙∙NH3 (X = F, Cl, CN, NC, OH, and NO2) complexes.

作者信息

Zhao Qiang

机构信息

Department of Chemical Engineering, Zibo Vocational Institute, Zibo, 255314, Shandong Province, People's Republic of China.

出版信息

J Mol Model. 2016 Jan;22(1):5. doi: 10.1007/s00894-015-2872-1. Epub 2015 Dec 9.

DOI:10.1007/s00894-015-2872-1
PMID:26645809
Abstract

Quantum chemical calculations were carried out to investigate interplay between halogen bonds and pnicogen bonds in XBr∙∙∙OFH2P∙∙∙NH3 (X = F, Cl, CN, NC, OH, and NO2) complexes at the M06-2X/aug-cc-pVDZ level. Cooperative effects are observed when halogen bonds and pnicogen bonds coexist in the same complex. These effects are analyzed in terms of geometric and energetic properties of the complexes. The mechanism of cooperative effects is analyzed in view with molecular electrostatic potential, natural bond orbital, and density difference of molecule formation analyses.

摘要

在M06 - 2X/aug - cc - pVDZ水平上进行了量子化学计算，以研究XBr∙∙∙OFH2P∙∙∙NH3（X = F、Cl、CN、NC、OH和NO2）配合物中卤键和磷键之间的相互作用。当卤键和磷键共存于同一配合物中时，观察到了协同效应。根据配合物的几何和能量性质对这些效应进行了分析。从分子静电势、自然键轨道和分子形成分析的密度差的角度分析了协同效应的机制。

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