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The photoelectron spectra of methyl pseudohalides
Author(s) -
Pasinszki T.,
Veszprèmi T.,
Fehèr M.,
Kovac̀ B.,
Klasinc L.,
Mcglynn S. P.
Publication year - 1992
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.560440840
Subject(s) - spectral line , ab initio , substructure , chemistry , x ray photoelectron spectroscopy , ab initio quantum chemistry methods , high resolution , computational chemistry , crystallography , atomic physics , nuclear magnetic resonance , molecule , physics , organic chemistry , quantum mechanics , structural engineering , remote sensing , engineering , geology
Abstract The He I and He II photoelectron (PE) spectra of methyl pseudohalides (MeNCO, MeNCS, MeNCSe, MeSCN, and MeSeCN) have been recorded. Assignments are based on ab initio quantum chemical calculations, and their comparison with high‐resolution He I spectra and He I/He II band intensity ratios. Contradictions found in previous works are largely resolved. The strikingly different spectra of the isomeric forms are interpreted using a consistent model for a methyl‐distorted NCX substructure. The effects of the heavy atoms are also discussed. © 1992 John Wiley & Sons, Inc.