Heteroatom effects on allenic seven-membered ring X2C4H4C (X = CH,N, P,and As) |
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Authors: | E Vessally H Shabrendi E Fereyduni |
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Institution: | 1. Department of Science, Payame Noor University, P.O. Box: 19395-4697, Tehran, Iran 2. Department of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, Iran
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Abstract: | Stable configurations of seven-membered rings X2C4H4C (1 X , X = CH, N, P, and As) in the singlet (s) and triplet (t) states are found at B3LYB/6-311++G** level of theory. Thermal energy gaps, ΔE s-t; enthalpy gaps, ΔH s-t; Gibbs free energy gaps, ΔG s-t, between the singlet and triplet states of 1 X were estimated at the same level of theory. The ΔG s-t gap between the singlet and triplet states of 1 X changes in the order: 1 P > 1 As > 1 N , respectively. |
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