Structure and bonding of three-coordinate N-heterocyclic carbene nickel nitrosyl complexes: Theoretical study |
| |
| Authors: | R Ghlasi E E Mokarram |
| |
| Institution: | (1) School of Materials and Chemical Engineering, Zhongyuan University of Technology, Zhongyuan Road 41#, Zhengzhou, 450007, China |
| |
| Abstract: | The structure and bonding of the for C3N3H2X2Ni(Cp)NO (X = H, F, Cl, Br) and their linkage isomers C3N3H2X2Ni(Cp)ON has been studied by carrying out density functional theory. The bonding nature of NiC bonds has been further explored
by means of AIM method and natural bond orbital (NBO) analysis. Nucleus-independent chemical shift (NICS) values calculated at several points above ring center indicate aromaticity of heterocyclic cycle. Also, the effect of substitution
(X = F, Cl, Br, CN) in N-heterocyclic carbene on the properties of complex has been shown. |
| |
| Keywords: | |
| 本文献已被 SpringerLink 等数据库收录！ |
|
