A Theoretical Study of Photochemical Reaction for Synthesis of Thiirane

Chemical Research in Chinese Universities ›› 1988, Vol. 4 ›› Issue (3): 40-45.

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A Theoretical Study of Photochemical Reaction for Synthesis of Thiirane

Yu Hengtai, Shen Erzhong, Ye Yuanjie, Zhang Gang

Institute of Theoretical Chemistry, Jilin University, Changchun

Received:1987-12-17 Online:1988-08-24 Published:2011-09-09
Supported by:
This work was supported by the Committee of Education of China

Abstract

Abstract: The geometrical configurations of the products in reaction of sulfur and ethylene are optimized by use of UHF method and 3-21G basis sets and the potential energy surfaces for resulting thiirane are calculated using STO-3G + CI(100×100) . The possibilities of obtaining the thiirane on the surfaces of low-lying excited states are discussed. The energies of low-lying excited states of thiirane and the corresponding configurations are predicted by using 4-31G basis sets + CI(100×100) finally.

Key words: thiirane, excited states, ethylene, sulfur, photochemistry.

Yu Hengtai, Shen Erzhong, Ye Yuanjie, Zhang Gang. A Theoretical Study of Photochemical Reaction for Synthesis of Thiirane[J]. Chemical Research in Chinese Universities, 1988, 4(3): 40-45.

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A Theoretical Study of Photochemical Reaction for Synthesis of Thiirane

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