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Heteroatom effects in XC5H5C Arduengo-type carbenes (X = CH,N, P,and As) in singlet and triplet states |
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| Authors: | Esmail Vessally Mohammad Reza Poorheravi Ladan Edjlali Maryam Motallebzadeh |
| Institution: | 1. Department of Chemistry, Payame Noor University, Tehran, Iran 2. Jabir ibn Hayyan Research Center, Ministry of Education, Tabriz, Iran 3. Young Researchers Club, Tabriz Branch, Islamic Azad University, Tabriz, Iran |
| Abstract: | Internal energy difference, ΔE s-t; enthalpy difference, ΔH s-t; Gibbs free energy difference, ΔG s-t, between the singlet (s) and triplet states (t) of XC5H5C, 1X (X = CH, N, P, and As) were computed at B3LYP/6-311++G** and MP2/6-311++G**//B3LYP/6-311++G** levels of theory. The ΔG s-t between the singlet and triplet states of 1 X were changed in the order: 1 P > 1 As > 1 N . |
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