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15 N isotopic effects on the Raman spectra of tribromoacetonitrile
Author(s) -
Suero M. I.,
McNeil L. E.,
Márquez F.
Publication year - 1987
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.1250180408
Subject(s) - raman spectroscopy , chemistry , analytical chemistry (journal) , isotopic shift , ab initio quantum chemistry methods , ab initio , spectral line , kinetic isotope effect , nuclear magnetic resonance , atomic physics , molecule , deuterium , physics , organic chemistry , optics , astronomy
[ 15 N]Tribromoacetonitrile was synthesized with an isotopic content of 99.4% and its Raman spectrum was recorded in the range 4000–50 cm −1 ; depolarization ratios were also measured. The isotopic shifts arising from 15 N were determined and interpreted. The fundamental vibrations of Br 3 CCN and also some overtones, combinations and difference bands were assigned. The molecular structure of tribromoacetonitrile was studied employing GAUSSIAN‐ 82 ab initio theoretical calculations and the Teller‐Redlich isotopic product rule was applied by assuming the following geometrical parameters: CN = 1.163 Å, CC = 1.479Å, BrC = 1.950Å,