A Theoretical Study on the Hydrogen-bonded Dimers of HNCO Molecules  

A Theoretical Study on the Hydrogen-bonded Dimers of HNCO Molecules

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作  者:Wang Yan Feng Wen-Lin Zhang Shao-Wen Zhu Wei-Xin(Chemistry Department, Beijing Normal University, Beijing 100875) 

出  处:《Chinese Journal of Structural Chemistry》1994年第4期312-315,共4页结构化学(英文)

摘  要:Ab initio method has been employed to investigate the hydrogenbond between two HNCO molecules. Two types of hydrogen-bondings in HNCO dimers have been found, one type is N-H…O, the other is N-H…N. The latter is a little stabler than that of the former. The stabilization energies of the two types of dimers are estimated to be 13KJ/mol-21KJ/mol.Ab initio method has been employed to investigate the hydrogenbond between two HNCO molecules. Two types of hydrogen-bondings in HNCO dimers have been found, one type is N-H…O, the other is N-H…N. The latter is a little stabler than that of the former. The stabilization energies of the two types of dimers are estimated to be 13KJ/mol-21KJ/mol.

关 键 词:HNCO HYDROGEN-BOND ab initio method 

分 类 号:O623.763[理学—有机化学] O641.2[理学—化学]

 

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