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Theoretical Study of Boron Carbonyl Compounds B6(CO)6 (n=1-6)
Xiao-Qing Zhang * #,Hai-Shun Wu #,Xiao-Qin Pei #
School of Chemical and Material Science, Shanxi Normal University
*Correspondence author
#Submitted by
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Funding: 教育部博士点基金（No.20060118001）
Opened online:13 January 2010
Accepted by: none
Citation: Xiao-Qing Zhang,Hai-Shun Wu,Xiao-Qin Pei.Theoretical Study of Boron Carbonyl Compounds B6(CO)6 (n=1-6)[OL]. [13 January 2010] http://en.paper.edu.cn/en_releasepaper/content/38877
 
 
The boron carbonyl compounds B6(CO)n(n=1-6) have been optimized with HF/3-21G and B3LYP/6-31G*(DFT). Our calculations show that the most stable B6(CO)n(n=1~6) have planar structures at B3LYP/6-31G*. With the exceptional of the triplet B6(CO)3-D2h and B6(CO)4-C2h, other four ground structures are singlet. The vibrational frequencies, carbonyl average binding energy and NICS (Nuclear Independent Chemical Shift) of these compounds also have been discussed.
Keywords:Boron carbonyl compounds;Density functional method;Structure and stability;NICS
 
 
 

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