Structures and aromaticity of X(2)Y(2)(-) (X = C, Si, Ge and Y = N, P, As) anions.
The equilibrium geometries, total energies, and vibrational frequencies of anions X(2)Y(2)(-) (X = C, Si, Ge and Y = N, P, As) are theoretically investigated with density functional theory (DFT) method. Our calculation shows that for C(2)N(2)(-) species, the D(2h) isomer is the most stable four-membered structure, and for other species the C(2v) isomer in which two X atoms are contrapuntal is the most stable structure at the B3LYP/6-311 +G(*) level. Wiberg bond index (WBI) and negative nucleus-independent chemical shift (NICS) value indicate the existence of delocalization in stable X(2)Y(2)(-) structures. A detailed molecular orbital (MO) analysis further reveals that stable isomers of these species have strongly aromatic character, which strengthens the structural stability and makes them closely connected with the concept of aromaticity.
Xu
Wen Guo
WG
Institute of Chemical Physics, Beijing Institute of Technology, Beijing, China.
Zhang
Yuan Chun
YC
Lu
Shi Xiang
SX
Zhang
Rui Chun
RC
D000838:Anions / Q000737:chemistry*; D004602:Elements; D007536:Isomerism; D008958:Models, Molecular; D014732:Vibration
D000838:Anions; D004602:Elements