Abstract
Thermal energy gaps, ΔEs–t; enthalpy gaps, ΔHs–t; and Gibbs free energy gaps, ΔGs–t between the singlet (s) and triplet (t) states of X2C2H2C, 1X (X = CH, N, P, As, and Sb) were calculated and compared with those analogues, XC2H3C, 1′X (X = N, P, As, and Sb) at the B3LYP/6-311++G** level of theory. Density functional theory (DFT) calculations indicated that the ΔGs-t, for 1X (X = N and P) should be lower with respect to their monosubstituted 1′X . In contrast, the ΔGs-t for 1X (X = As and Sb) should be larger with respect to 1′X . The ΔGs-t for 1X and 1′X were increased in the following order: 1Sb > 1As > 1C > 1P > 1N ; 1′Sb > 1′As > 1′P > 1C > 1′N , respectively. Supplemental materials are available for this article. Go to the publisher's online edition of Phosphorus, Sulfur, and Silicon and the Related Elements to view the free supplemental file.
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