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1. Theoretical Study of Boron Carbonyl Compounds B6(CO)6 (n=1-6) | |||
Xiao-Qing Zhang,Hai-Shun Wu,Xiao-Qin Pei | |||
Chemistry 13 January 2010 | |||
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Abstract: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. | |||
TO cite this article: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 |
2. MechGen: a program for automatic mechanism generation of the large hydrocarbons | |||
Li Jun ,Li Xiangyuan ,Li Zerong | |||
Chemistry 10 February 2009 | |||
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Abstract:A new reaction mechanism generator MechGen is used to automatically produce elementary reactions of large hydrocarbons. The code is based on canonical treelike description of molecules and free radicals. Each species is canonically represented through the SMILES-like approach. The mechanism is generated using a set of reaction patterns. These patterns are the internal representations for a given class of reaction thus allow us to eliminate unimportant product species a priori. Kinetic parameters are sorted by reaction pattern, i.e. same pattern same kinetic parameters. Theoretical background and test cases on combustion of hydrocarbons are presented. | |||
TO cite this article:Li Jun ,Li Xiangyuan ,Li Zerong . MechGen: a program for automatic mechanism generation of the large hydrocarbons[OL].[10 February 2009] http://en.paper.edu.cn/en_releasepaper/content/28700 |
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