Exceptionally High Proton and Lithium Cation Gas-Phase Basicity of the Anti-Diabetic Drug Metformin.
J Phys Chem A. 2017 Nov 16;121(45):8706-8718. doi: 10.1021/acs.jpca.7b09338. Epub 2017 Nov 2.
J Phys Chem A. 2017.
PMID: 29035049
At the density functional theory (DFT) level {essentially B3LYP/6-311+G(d,p)}, the most stable structures correspond to the conjugated, push-pull, system (NR(2))(NH(2))CN-C(NH)NH(2) (R = H, CH(3)), further stabilized by an internal hydrogen bond. The structural and energetic aspe …
At the density functional theory (DFT) level {essentially B3LYP/6-311+G(d,p)}, the most stable structures correspond to the conjugated, push …