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Electronic states of XC3H3Si five-membered rings (X = CH, N, P, and As)

  • Structure of Matter and Quantum Chemistry
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Abstract

Stable configurations of XC3H3Si five-membered rings, 1 X and 2 X (X = CH, N, P, and As) in the singlet and triplet states are found at B3LYP/6-311++G** level of theory. All the singlet states of 1 X and 2 X have lower potential energy than the triplet state. The ΔG s−t differences between the singlet and triplet states of 1 X and 2 X changes at the B3LYP/6-311++G** level in the order (in kcal/mol): 1 N (−17.56) > 1 CH (−15.26) > 1 P (−4.96) > 1 As (−3.45) and 2 CH (−15.26) > 2 N (−9.21) > 2 P (−7.39) > 2 As (−6.15), respectively.

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Authors and Affiliations

  1. Payame Noor University (PNU), Zanjan, Iran

    E. Vessally, H. Shabrendi & M. Rezaei

  2. Tabriz Branch, Islamic Azad University, Tabriz, Iran

    L. Edjlali

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  1. E. Vessally
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  2. L. Edjlali
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  3. H. Shabrendi
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  4. M. Rezaei
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Correspondence to L. Edjlali.

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Vessally, E., Edjlali, L., Shabrendi, H. et al. Electronic states of XC3H3Si five-membered rings (X = CH, N, P, and As). Russ. J. Phys. Chem. 86, 595–599 (2012). https://doi.org/10.1134/S0036024412040309

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