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Exploration on the structure, stability, and isomerization of planar C n B 5 ( n = 1−7) clusters
Author(s) -
Wang Cheng,
Cui Wenwen,
Shao Jingling,
Zhu Xiaolei,
Lu Xiaohua
Publication year - 2013
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24491
Subject(s) - isomerization , aromaticity , chemistry , electron localization function , valence (chemistry) , planar , computational chemistry , density functional theory , chemical physics , atomic physics , molecular physics , electron , molecule , physics , quantum mechanics , computer graphics (images) , organic chemistry , computer science , catalysis , biochemistry
The structures, stabilities, nature of bonding, and potential energy surfaces of low‐energy isomers of planar C n B 5 ( n = 1−7) have been systematically explored at the CCSD(T)/6‐311+G(d)//B3LYP/6‐311+G(d) level. Incremental binding energy (IBE) and second order energy difference (Δ 2 E ) analyses demonstrate that C n B 5 clusters with even n have relatively higher stability. The nature of bonding in these clusters is discussed based on valence molecular orbital (VMO), and Mayer bond order (MBO). Hückel (4 n + 2) rule and nucleus‐independent chemical shift (NICS) values suggest that the ground states of C 3 B 5 , C 4 B 5 , and C 7 B 5 have π aromaticity. VMO, electron localization function (ELF), adaptive natural density partitioning (AdNDP), and NICS analyses reveal the double aromaticity of C 3 B 5 cation. CB 5 and C 3 B 5 are stable both thermodynamically and kinetically based on isomerization analysis. In addition, the simulated IR spectra are expected to be helpful for future experimental studies of these clusters.