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Title: HOW RELIABLE ARE ABINITIO CALCULATIONS - THE STRUCTURE AND CONFORMATION OF CHLOROCARBONYL ISOCYANATE (CIC(O)NCO) REVISITED
Authors: Nguyen, Minh Tho ×
HAJNAL, MR
VANQUICKENBORNE, LG #
Issue Date: 1991
Publisher: ELSEVIER SCIENCE BV
Series Title: Journal of molecular structure. Theochem vol:77 pages:185-193
Conference: date:UNIV LOUVAIN,DEPT CHEM,CELESTIJNENLAAN 200F,B-3030 LOUVAIN,BELGIUM
Abstract: The theoretical analysis of the conformations of chlorocarbonyl isocyanate was reinvestigated. Our results show that ab initio molecular orbital (MO) calculations are reliable in determining the cis-trans energy difference ClC(O)NCO (the trans conformer being the more stable), in agreement with experiment. We thus answer positively the recently posed question, "How reliable are ab initio calculations?" (H.-G. Mack, H. Oberhammer and C.O. Della Vedova, J. Mol. Struct., (Theochem), 200 (1989) 277). The failure of the calculations by Mack et al. reproduce the cis-trans separation gap might be due to the geometrical parameters employed in their work. (In the present work, we employed the MP2/6-31G (d,p) optimized geometries.) We extended the scope of the problem by carrying out similar calculations for HC(O)NCO and FC(O)NCO. The calculated geometries were improved by using a correction procedure in order to predict the corresponding r(g) structures. In the two latter species, the cis conformers are predicted to have slightly higher stabilities than the trans conformers.
ISSN: 0166-1280
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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