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

Abstract

AbstractTriplet ground state‐monomeric 1,4‐disubstituted‐tetrazole‐5‐germavinylidenes (normal, 1R) and their corresponding 1,3‐disubstituted‐tetrazole‐5‐germavinylidenes (abnormal, 2R) are computed and compared at B3LYP/6‐311++G** level, with R = H, CN, CF3, SH, NH2, OMe, and OH. Every triplet germavinylidene is more stable than its corresponding singlet form (except for 1CF3). Likewise, every triplet abnormal isomer (2R) emerges more stable than its corresponding normal isomer (1R). The most stable triplet monomeric species are 1H and 2H. All abnormal 2R isomers show higher nucleophilicity (N) and smaller band gaps (ΔEHOMO‐LUMO) than their corresponding normal 1R isomers. Electron‐donating species increase N in both 1R and 2R (R = H > NH2 > SH > OCH3 > OH > CF3 > CN). The nuclear independent chemical shift (NICS) results indicate that every 1R is more aromatic than its corresponding 2R.