The Structure of C60NH2+and a Theoretical Prediction ofIts Electronic and NMR Spectra

Chem. J. Chinese Universities ›› 1995, Vol. 16 ›› Issue (5): 786.

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The Structure of C₆₀NH₂⁺and a Theoretical Prediction ofIts Electronic and NMR Spectra

FENG Ji-Kang¹, TENG Qi-Wen¹, SUN Jia-Chong²

1. Department of Chemistry, Jilin University, Changchun, 130023;
2. Institute of Theoretical Chemistry. Jilin University, Changchun, 130023

Received:1994-08-23 Revised:1994-12-26 Online:1995-05-24 Published:1995-05-24

Abstract

Abstract: The INDOseries methods are used to study the two structures of C₆₀NH₂⁺:one is C_2v geometry with a bridging NH₂⁺across the bond between two fused six-membered rings in C₆₀; another is C_s geometry with a bridging CH₂ across the bond between a five-and a six membered rings. From the calculated results, including the total energy, LUMO-HOMO gap, the most stable isomer of C₆₀NH₂⁺should be the C_2v geometry. Our calculations also find that this C_2v isomer has a protonated aziridine structure (bridging C₁₅-C₃₀ bond length is 0. 1520 nm, bond-order is 0. 9097). The electronic spectra of two isomers of C₆₀NH₂⁺have been calculated and their NMR spectra have been discussed. They are theoretical predic tions.

Key words: C₆₀NH²⁺(C_2v), C₆₀NH²⁺(C_s), Electronic spectrum, INDO

CLC Number:

O641

TrendMD:

FENG Ji-Kang, TENG Qi-Wen, SUN Jia-Chong. The Structure of C₆₀NH₂⁺and a Theoretical Prediction ofIts Electronic and NMR Spectra[J]. Chem. J. Chinese Universities, 1995, 16(5): 786.

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The Structure of C₆₀NH₂⁺and a Theoretical Prediction ofIts Electronic and NMR Spectra

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