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Cover Image, Volume 36, Issue 18
Publication year - 2015
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23959
Subject(s) - halogen , cover (algebra) , volume (thermodynamics) , crystallography , atom (system on chip) , citation , chemistry , physics , computer science , library science , quantum mechanics , engineering , mechanical engineering , alkyl , organic chemistry , embedded system
On page 1349 (DOI: 10.1002/jcc.23922 ), Wei Li, Yanli Zeng, Xiaoyan Li, Zheng Sun, and Lingpeng Meng designed the complexes OPH 3 •••NCX, NCY•••OPH 3 •••NCX, and OPH 3 •••NCX•••NCY (X, Y = F, Cl, Br) to investigate the enhancing effects of Y•••O and X•••N halogen bonds on the P•••N Group V σ‐hole interaction. The Y•••O halogen bonds affect the σ‐hole region (decreased density region) outside the phosphorus atom more than the P•••N internuclear region (increased density region outside the nitrogen atom), while it is contrary for the X•••N halogen bonds.