Linear diaminoplumbylenes in a theoretical focus (electronic & steric)

Plumbylenes are the heaviest members of group 14 of divalent which appear to be more stable than carbenes [1]. This research to investigate the influence of diaminoplumbylenes structures and thermodynamic parameters on nucleophilicity. There series of diaminoplumbylenes including acyclic 1R1-4R2-diaminoplumbylenes (AR1,R2), are scrutinized at B3LYP/6-311++G** level of theory, for R1 (or R2) = adamantyl, NH2, NMe2,OMe,TMS phenyl, H, Et, Me, i-propyl, and t-butyl OH, SH, CN,CF3, CO2H, NO2. Structural effects are made conspicuous by NH2-substituents that make acyclic ANH2,NH2 the most nucleophilic among the scrutinized plumbylenes. The results indicate that acyclic diaminoplumbylenes (AR1,R2) is lowest N. In all scrutinized of AR1,R2 plumbylenes, the highest N is exhibited by AR1,R2 plumbylenes includes π-electron-donating of NH2. Every abnormal diaminoplumbylenes turns out more nucleophile than its corresponding normal isomer. Specifically, to probe substituent effects on nucleophilicity of AR1,R2. We have examined thermodynamic parameters of our plumbylenes including: nucleophilicity (N), singlet-triplet energy gaps (ΔΕS-T = ΕT - ES), band gap (ΔΕHOMO-LUMO), bond angle and bond lengths

کلیدواژه ها:

plumbylenes ، NHTs ، NHC ، thermodynamic parameters ، DFT.