Energy Surface Studies of Arduengo-Type Germylene XC₃H₃Ge (X˭CH, N, P, and As)

Abstract

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

[Supplemental materials are available for this article. Go to the publisher's online edition of Phosphorus, Sulfur, and Silicon and the Related Elements for the following free supplemental resource: Table S1.]

GRAPHICAL ABSTRACT

Keywords:

• Germylene
• heteroatom
• five-membered ring
• energy surface
• XC₃H₃Ge