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Ab initio analysis of Raman trace scattering intensities in alkenes and silanes
Author(s) -
Lupinetti Concetta,
Gough Kathleen M.
Publication year - 2002
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.831
Subject(s) - silanes , chemistry , ab initio , cyclobutadiene , polyene , computational chemistry , cyclopropene , raman spectroscopy , ab initio quantum chemistry methods , molecule , naphthalene , molecular orbital , cyclopentadiene , photochemistry , organic chemistry , silane , catalysis , physics , optics
Molecular polarizabilities and derivatives with respect to CC, CH, SiSi and SIH stretching modes were obtained from ab initio molecular orbital calculations at the HF/6–311G (3df,3pd) level for 14 molecules: ethene, cyclopropene, cyclobutadiene, cyclopentadiene, cis ‐ and trans ‐butadiene, trans ‐hexatriene, benzene, naphthalene and the silanes Si1 to Si5. Factors governing the trends in the intensities include conformation, chain length, location and orientation of a bond within the molecular framework. The results are compared with those from earlier studies on saturated alkanes and other work on conducting polymers. Copyright © 2002 John Wiley & Sons, Ltd.