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Theoretical studies on the structures and electronic spectra of C 75 B −
Author(s) -
Teng Qiwen,
Wu Shi,
Zhu Zheying
Publication year - 2002
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10335
Subject(s) - chemistry , spectral line , carbon atom , atom (system on chip) , carbon fibers , molecule , boron , electronic structure , computational chemistry , atomic physics , crystallography , ring (chemistry) , materials science , physics , organic chemistry , quantum mechanics , composite number , computer science , composite material , embedded system
Intermediate neglect of differential overlap (INDO) calculations were used to study the structure of C 75 B − —the isoelectronic molecule of C 76 . It was found that the boron atom mainly substitutes the second carbon atom (there are 19 types of carbon atoms in C 76 ). The electronic spectra of all the possible isomers of C 75 B − were calculated based on the optimized geometries. It was shown that the UV‐Vis spectra of C 75 B − and C 76 resemble each other in many ways with the exception of the absorptions beyond 700 nm. The red shift of the absorptions was rationalized and nature of transition of the peaks discussed. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2003