R. Stōlevik, K. Hagen
Apr 6, 1998
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Journal
Journal of Molecular Structure
Abstract
Abstract Results obtained earlier for chlorosubstituted alkenes and alkanes have been used to predict results in chlorosubstituted 1-butenes. The conformational possibilities for the 96 chlorosubstituted 1-butenes may be classified into six classes. The largest number of possible conformational minima in one isomer is nine. However, energetically unfavourable X…X interactions due to parallel ClX…XC3 or C2X…;XC4 (X Cl) bonds is reducing this number in most molecules. Results from experimental work, ab initio molecular orbital calculations and molecular-mechanics calculations have been included in the estimates presented in this work. Estimated values for structural parameters for some molecules, and conformational energies of all chlorosubstituted 1-butenes, are given.