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Singlet–triplet splitting and stability of divalent five-membered ring C4H4M, C4H6M, and C4H8M (M = C, Si, Ge, Sn, and Pb)
E. Vessally,
Corresponding Author
E. Vessally
Payame Noor University, Zanjan Branch, Zanjan, Iran
Payame Noor University, Zanjan Branch, Zanjan, IranSearch for more papers by this authorE. Vessally,
Corresponding Author
E. Vessally
Payame Noor University, Zanjan Branch, Zanjan, Iran
Payame Noor University, Zanjan Branch, Zanjan, IranSearch for more papers by this authorAbstract
The sum of electronic and thermal free energy differences between singlet and triplet states (Δ Gt-s) is calculated for C4H4M, C4H6M, and C4H8M (M = C, Si, Ge, Sn, and Pb) at B3LYP/6-311++G (3df,2p) level. Singlet–triplet splitting (Δ Gt-s) is compared for three analogs C4H4M, C4H6M, and C4H8M. The change order of Δ Gt-s is (except for M = C) C4H6M > C4H8M > C4H4M. The results of homodesmotic reaction energies show the most stability for singlet state of C4H6M with respect to C4H4M and C4H8M. In contrast, the triplet state of C4H4M (except for M = C) is the most stable with respect to C4H6M and C4H8M. © 2008 Wiley Periodicals, Inc. Heteroatom Chem 19:245–251, 2008; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/hc.20428
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