Theoretical Research on the Structures and Electronic Spectra of Free Radical C69N and Its Dimer (C69N)2

Abstract

Abstract: Computation on radical C₆₉N and dimer (C₆₉N)₂by INDO series methods suggests that the introduction of Ninto the cage framework distorted the cage with the Nstretching out of the cage, the carbon atom in the 6-6 bond which bonds with Natom has large spin densities, where two radicals were bound through C-C single bond to form dimer (C₆₉N)₂with C₂h symmetry. The Natom bonds with the three connected carbon atoms by single bond. The calculated electronic spectra are consistent well with that of the experiment. The dimer (C₆₉N)₂readily dissociates to the monomer.

Key words: C₆₉N,(C₆₉N)₂dimer, Electronic spectra

CLC Number:

O641.12

TrendMD:

REN Ai-Min, FENG Ji-Kang, TIAN Wei-Quan, SUN Xiu-Yun, GE Mao-Fa, HUANG Xu-Ri, SUN Jia-Zhong . Theoretical Research on the Structures and Electronic Spectra of Free Radical C₆₉N and Its Dimer (C₆₉N)₂[J]. Chem. J. Chinese Universities, 1998, 19(7): 1131.

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Theoretical Research on the Structures and Electronic Spectra of Free Radical C₆₉N and Its Dimer (C₆₉N)₂

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