ISSN print edition: 0366-6352
ISSN electronic edition: 1336-9075
Registr. No.: MK SR 9/7

Published monthly
 

Study of the structure of some meta-substituted and para-substituted phenyl and benzoyl isocyanates by MNDO method

I. Danihel, P. Kristian, and F. Barnikol

Department of Organic Chemistry, Faculty of Natural Sciences, P. J. Šafárik University, CS-04167 Košice

 

Abstract: It has been found on the basis of optimized MNDO calculations for a series of the meta- and /?flra-substituted phenyl and benzoyl isocyanates that the —NCO group is nonlinear in both cases (deviation from linearity is about 13°). While the optimized bond lengths are in good agreement with the experimental values, the optimized values of the CNC valence angle are smaller than the experimental values. For some substituted benzoyl isocyanates the MNDO calculation leads to incorrect conformation of the —CONCO group with respect to phenyl rest. The values of overall positive charge and LUMO coefficients of electrophilic centres of benzoyl isocyanates enable us to estimate the selectivity with respect to nucleophilic agents.

Full paper in Portable Document Format: 435a609.pdf

 

Chemical Papers 43 (5) 609–617 (1989)

Tuesday, June 28, 2022

IMPACT FACTOR 2020
2.097
SCImago Journal Rank 2020
0.344
SEARCH
Advanced
VOLUMES
European Symposium on Analytical Spectrometry ESAS 2022
© 2022 Chemical Papers