A B3LYP study searching for B-B triple bond in XBBX System (X= CO, CS, N2, CNCH3, H2O, H2S, NH3, PH3, C5H5N, F-, CN-, NO2-). | [Journal of Chemical Society of Pakistan • 2014]

Author(s):

1. Huimin Bi: Handan key Laboratory of organic small molecule materials, Handan College, Hebei Handan, China

2. Pengtao Xie: Handan key Laboratory of organic small molecule materials, Handan College, Hebei Handan, China

3. Xingquan Chai: Handan key Laboratory of organic small molecule materials, Handan College, Hebei Handan, China

4. Yan Liu: Handan key Laboratory of organic small molecule materials, Handan College, Hebei Handan, China

5. Qing Li: Handan key Laboratory of organic small molecule materials, Handan College, Hebei Handan, China

6. Cuihong Sun: College of Chemistry and Material Science, Hebei Normal University, Shijiazhuang, China

Abstract:

A DFT study using B3LYP/6-311+G(3df,2p) method, has been performed to investigate the total energies, equilibrium geometries, bonding energies, and the values of spin contamination of BX and XBBX molecules, where X=CO, CS, N2, CNCH3, H2O, H2S, NH3, PH3, C5H5N, F-, CN-, NO2-. NBO analysis calculations also obtain the natural charges and bond orders at B3LYP/6-311+G(3df,2p) level. The quadruplet is ground state for both CO and CS ligands, by dimer of which can form stable singlet of XBBX. But for the remaining ligands, the doublets are ground states, contrary to the BCO and BCS systems.

Page(s): 394-398

DOI: DOI not available

Published: Journal: Journal of Chemical Society of Pakistan, Volume: 36, Issue: 3, Year: 2014

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