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The chemical bonding and spectral assignments of rhodium(III)‐catalyzed closo ‐dodecaborate complexes: Ab initio study
Author(s) -
Li Xiaojun,
Yang Xiaohui,
Ren Hongjiang,
Sun Ping,
Fang Zhenhua
Publication year - 2017
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.25422
Subject(s) - rhodium , chemistry , dissociation (chemistry) , bond dissociation energy , density functional theory , ab initio , chemical bond , computational chemistry , chemical stability , catalysis , band gap , homo/lumo , ab initio quantum chemistry methods , bond length , crystallography , molecule , materials science , crystal structure , organic chemistry , optoelectronics
The chemical bonding and spectral assignments of rhodium(III)‐catalyzed closo ‐dodecaborate (RhCD) complex are systematically studied using the density functional theory calculations. It is found that the calculated main bond lengths of framework are in good agreement with experimental X‐ray observation, and the pronounced hybridization of B‐2 p and Rh‐4 d states is responsible for the structural stability, reflected by the large dissociation energy and HOMO–LUMO energy gap. The AdNDP chemical bonding analysis indicates that the RhCD complex can be stabilized by two H‐bridged 3c‐2e σ‐bonds (B‐H‐Rh triangles). Additionally, the theoretical calculations reproduce well the main experimental IR spectrum, and the characteristic peaks are properly assigned. These results will be helpful for further insight into the unique electronic structure of the species, and provide valuable references for potential applications in novel materials.