MO study of molecular and electronic structure of 2H and 4H-pyrans
- 1 January 1981
- journal article
- Published by Institute of Organic Chemistry & Biochemistry in Collection of Czechoslovak Chemical Communications
- Vol. 46 (3) , 759-771
- https://doi.org/10.1135/cccc19810759
Abstract
CNDO/2, STO-3G and 4-31G MO calculations have been carried for the molecules I-IV. Their molecular and electronic structure is discussed with respect to relative stabilities of the respective compounds and valence isomerism I III. Significance of application of the split-valence base in the ab initio MO calculations carried out is demonstrated.Keywords
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