Abstract
The energy surface of divalent five-membered ring XC3H3Ge, 1X , and 2X (X ˭ CH, N, P, and As) was investigated at B3LYP/6-311++G** level. ΔGs–t between singlet and triplet states of 1X and 2X were changed at the B3LYP/6-311++G** level in the order (in kcal/mol): 1CH (−22.79) ≥ 1N (−22.29) > 1P (−8.87) > 1As (33.36); 1CH (−22.79) > 2N (−11.92) > 2P (−10.68) > 2As (−9.89). The chemical hardness (η), chemical potential (μ), dipole moment (D), electrophilicity (ω), and the maximum amount of electronic charge, ΔNmax, in atomic unit, molecular electrostatic potential (MESP) maps were obtained for 1X and 2X .
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