Ab initio Studies on the Structures of the Hydrogen-bond Clusters C5H10NH(NH3)n(n=1—3)

Abstract

Abstract: The equilibrium geometrical structures of hydrogen-bond clusters C₅H₁₀NH(NH₃)_n(n=1—3) were studied by ab initio MO theory with RHF/6-31G(d) basis set level. The calculated results show that the most stable structures of C₅H₁₀NH(NH₃)_n are one linear hydrogen-bonding, three-cyclic and four-cyclic structures for n=1, 2, 3, respectively. At MP2/6-31G(d)//B3LYP/6-31G(d) level, the MO population analysis of the most stable configurations C₅H₁₀NH(NH₃)_n(Ⅰ)(n=1—3) has been employed, and the corresponding occupied molecular orbitals have been assigned. Their calculated vertical ionization potentials(P_Ⅵ) show that the formation of hydrogen bonds causes the P_Ⅵ values to decrease.

Key words: H-pyridine, Hydrogen-bond, Molecular clusters, Ab initio

CLC Number:

O641

TrendMD:

SHI Tu-Jin, WANG Xu, TIAN Zhi-Xin, ZHU Qi-He. Ab initio Studies on the Structures of the Hydrogen-bond Clusters C₅H₁₀NH(NH₃)_n(n=1—3)[J]. Chem. J. Chinese Universities, 2004, 25(1): 124.

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Ab initio Studies on the Structures of the Hydrogen-bond Clusters C₅H₁₀NH(NH₃)_n(n=1—3)

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