Ab Initio Studies on the H-Bond Complexes Between HF and NH3,NH2F,NHF2 or NF3

Abstract

Abstract: Anumber of geometries about linear, cyclic, bifurcated complexes NH₃…HF, NHF₂…HF, NHF₂…HFand NF₃…HFare fully optimized by the energy gradient technique based on ab initio SCF MOat 6-31Glevel of theory.There are 3 or 4 possible configurations for each complex, and the configuration with the greatest stabilization energy which corresponds to the most stable one has been found.Meanwhile, the results indicate that the inductive effect of the fluorine substituent reduces the basicity of the nitrogen in ammonia or another fluorine lone pair, thus the binding energies of N…Hor F…Hbase(NH₃, NH₂F, NHF₂, NF₃) with the acid(HF) are decreased in turn with the number of the fluorine in the base, but increased for the H……Fof acid(NH₃, NH₂F, NHF₂) with the base(HF).

Key words: Hydrogen bond, Molecular complex, Ammonia, Fluorinated ammonia, Hydrogen fluoride

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CHEN Li-Tao, CHEN Guang-Ju, FUXiao-Yoan, . Ab Initio Studies on the H-Bond Complexes Between HF and NH₃,NH₂F,NHF₂ or NF₃[J]. Chem. J. Chinese Universities, 1994, 15(7): 1038.

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Ab Initio Studies on the H-Bond Complexes Between HF and NH₃,NH₂F,NHF₂ or NF₃

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