Theoretical Studies on the Electronic Structure and Electronic Spectra of C120NH

Abstract

Abstract: The double-cage compound C₁₂₀ NHwas studied by INDOseries. The results suggested that the formation of C₁₂₀ NHreduce the angle constraint at the three-membered ring of imino in C₆₀ NH, thereby, the C₁₂₀ NHis stable. The direct connection of the two C₆₀ cages rendered the two cages interact weakly each other. Natom also has a relatively strong capability of capturing the proton, and has somewhat selectivity. The spectra of C₁₂₀ NHwas analogous to those of parent C₆₀ and its isoelectronic dimer C₁₂₀ Oand C₁₂₀ CH₂.

Key words: C₁₂₀ NH, Electronic spectra, Structure

CLC Number:

O644

TrendMD:

TIAN Wei-Quan, FENG Ji-Kang, REN Ai-Min, GE Mao-Fa, HUANG Xu-Ri, LI Zhi-Ru, SUN Jia-Zhong . Theoretical Studies on the Electronic Structure and Electronic Spectra of C₁₂₀NH[J]. Chem. J. Chinese Universities, 1998, 19(10): 1627.

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Theoretical Studies on the Electronic Structure and Electronic Spectra of C₁₂₀NH

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