M. Remko, V. Klimo, J. Čižmárik
Feb 2, 1988
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Journal
Zeitschrift für Physikalische Chemie
Abstract
A quantum chemical PCILO method has been used for a study of stable conformations in phenyl isocyanate and o-methoxyphenyl isocyanate. The most stable conformers of the compounds studied obtained by PCILO calculations are planar with Cs symmetry. The results of the PCILO calculations are in agreement with the performed ab initio SCF study of phenyl isocyanate. Further, the electronic absorption spectra of phenyl isocyanate and o-methoxyphenyl isocyanate were experimentally and theoretically investigated, by means of the CNDO/S method. The experimental UV spectra of these compounds were very good interpreted by the theoretical calculations of the PCILO and ab initio calculated most stable planar conformers.