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Investigation on UV and IR Spectra of C 74 (BN) 2
Author(s) -
Teng QiWen,
Wu Shi
Publication year - 2006
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.200690080
Subject(s) - chemistry , boron , nitrogen , spectral line , carbon fibers , infrared spectroscopy , crystallography , organic chemistry , physics , astronomy , materials science , composite number , composite material
Equilibrium geometries of 16 possible isomers for C 74 (BN) 2 were studied by INDO series of methods, to indicate that the most stable three geometries are those where boron and nitrogen atoms substitute carbon atoms located at the same hexagon near the longest axis of C 78 ( C 2 v ) to form B‐N‐B‐N unit. Electronic spectra of C 74 (BN) 2 were investigated with INDO/CIS method. The reason for the red shift of UV absorptions for C 74 (BN) 2 compared with those of C 78 ( C 2 v ) was discussed. IR spectra for 9,8,28,29‐C 74 (BN) 2 and 28,29,30,31‐C 74 (BN) 2 were calculated on the basis of AM1 geometries.