Citation: Yong ZHANG, Cun Yuan ZHAO, Xiao Zeng YOU. Theoretical Study on the Structures,Vibrational Spectra,and the Nature of the Intermediate Hydrogen Bond of Schiff Bases[J]. Chinese Chemical Letters, ;1997, 8(4): 323-326. shu

Theoretical Study on the Structures,Vibrational Spectra,and the Nature of the Intermediate Hydrogen Bond of Schiff Bases

Coordination Chemistry Institute, Nanjing University, Nanjing 210093

Received Date: 17 December 1996

Fund Project: Thanks to the support of State Science and Technology Commission and the National Natural Science Foundation of China.

Semi-empirical method PM3 was used to study the geometry and vibrational spectrum of N-(2-hydroxy-1-naphthyl-methylene)-1-pyrenamine (NPY) with the intermediate hydrogen bond.Results are comparable to experimentations.Based on results of both NPY and its model,N-(2-hydroxy-1-naphthyl-methylene) aniline.it was found that the N-(2-hydroxy-1-naphthyl-methylene) group is principally responsible for the special hydrogen bonding through conjugation effect.
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