Novel tetrazol‐5‐germavinylidenes with triplet monomeric, normal, and abnormal forms studied using DFT method

Triplet ground state‐monomeric 1,4‐disubstituted‐tetrazole‐5‐germavinylidenes (normal, 1 R ) and their corresponding 1,3‐disubstituted‐tetrazole‐5‐germavinylidenes (abnormal, 2 R ) are computed and compared at B3LYP/6‐311++G** level, with R = H, CN, CF 3 , SH, NH 2 , OMe, and OH. Every triplet germavinylidene is more stable than its corresponding singlet form (except for 1 CF3 ). Likewise, every triplet abnormal isomer ( 2 R ) emerges more stable than its corresponding normal isomer ( 1 R ). The most stable triplet monomeric species are 1 H and 2 H . All abnormal 2 R isomers show higher nucleophilicity ( N ) and smaller band gaps (Δ E HOMO‐LUMO ) than their corresponding normal 1 R isomers. Electron‐donating species increase N in both 1 R and 2 R (R = H > NH 2 > SH > OCH 3 > OH > CF 3 > CN). The nuclear independent chemical shift (NICS) results indicate that every 1 R is more aromatic than its corresponding 2 R .