He I photoelectron, photoionization mass spectroscopy, mid-infrared, and ab initio study of the unstable CH3OCN molecule

T. Pasinszki, Nicholas P C Westwood

Research output: Contribution to journalArticle

27 Citations (Scopus)

Abstract

Pure gaseous methyl cyanate, CH3OCN, has been generated from the gas/solid reaction of O-methyl thiocarbamate with mercuric oxide; excess water is removed in-situ with P2O5. Methyl cyanate reacts instantly with metal salts and isomerizes readily to the isocyanate. The gaseous molecule is characterized by He I photoelectron spectroscopy, photoionization (He I, HLα,β,γ) mass spectroscopy, and infrared spectroscopy for the first time. The geometries of the ground state molecule and cation, as well as the 10 lowest excited ionic states, are obtained from ab initio calculations at the MP2/6-31G** and CIS/6-31G** levels of theory. The observed ionization potentials and vibrational frequencies are compared with the results of the ab initio calculations, supporting the identification and assisting with the assignments.

Original languageEnglish
Pages (from-to)1649-1654
Number of pages6
JournalJournal of Physical Chemistry
Volume99
Issue number6
Publication statusPublished - 1995

Fingerprint

Cyanates
cyanates
Photoionization
phosphorus pentoxide
Photoelectrons
photoionization
Infrared spectroscopy
photoelectrons
Thiocarbamates
mass spectroscopy
Isocyanates
Commonwealth of Independent States
isocyanates
Molecules
Ionization potential
Vibrational spectra
Photoelectron spectroscopy
ionization potentials
Ground state
Cations

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

He I photoelectron, photoionization mass spectroscopy, mid-infrared, and ab initio study of the unstable CH3OCN molecule. / Pasinszki, T.; Westwood, Nicholas P C.

In: Journal of Physical Chemistry, Vol. 99, No. 6, 1995, p. 1649-1654.

Research output: Contribution to journalArticle

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N2 - Pure gaseous methyl cyanate, CH3OCN, has been generated from the gas/solid reaction of O-methyl thiocarbamate with mercuric oxide; excess water is removed in-situ with P2O5. Methyl cyanate reacts instantly with metal salts and isomerizes readily to the isocyanate. The gaseous molecule is characterized by He I photoelectron spectroscopy, photoionization (He I, HLα,β,γ) mass spectroscopy, and infrared spectroscopy for the first time. The geometries of the ground state molecule and cation, as well as the 10 lowest excited ionic states, are obtained from ab initio calculations at the MP2/6-31G** and CIS/6-31G** levels of theory. The observed ionization potentials and vibrational frequencies are compared with the results of the ab initio calculations, supporting the identification and assisting with the assignments.

AB - Pure gaseous methyl cyanate, CH3OCN, has been generated from the gas/solid reaction of O-methyl thiocarbamate with mercuric oxide; excess water is removed in-situ with P2O5. Methyl cyanate reacts instantly with metal salts and isomerizes readily to the isocyanate. The gaseous molecule is characterized by He I photoelectron spectroscopy, photoionization (He I, HLα,β,γ) mass spectroscopy, and infrared spectroscopy for the first time. The geometries of the ground state molecule and cation, as well as the 10 lowest excited ionic states, are obtained from ab initio calculations at the MP2/6-31G** and CIS/6-31G** levels of theory. The observed ionization potentials and vibrational frequencies are compared with the results of the ab initio calculations, supporting the identification and assisting with the assignments.

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