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Heteroatom effects were investigated on singlet–triplet energy gaps of divalent five-membered ring XC 3 H 3 C, 1 X and 2 X (X = CH, N, P, and As) at B3LYP/6-311++G∗∗ level. All triplet states of 1 X and 2 X are more stable than the related singlet state. Δ G s − t between singlet and triplet states of 1 X and 2 X were changed in the order (in kcal/mol): 1 As (14.43) > 1 P (10.07) > 1 CH (9.60) > 1 N (8.50) and 2 N (11.56) > 2 CH (9.60) > 2 P (3.07) > 2 As (2.13).
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