首页>
外文期刊>Computational Chemistry
>Comparative Theoretical Studies of the Reactivity and Stability of Selected Groups of Isomers with Carbon-Oxygen and Carbon-Nitrogen Bonds
【24h】
Comparative Theoretical Studies of the Reactivity and Stability of Selected Groups of Isomers with Carbon-Oxygen and Carbon-Nitrogen Bonds
Electronic structure calculations have been carried out to study various closely related isomers with propane backbone which form part of our quantum chemical approach to inter and intra-molecular kinetics. The usefulness of UCA-FUKUI developed by Jesús Sánchez-Márquez to facilitate the theoretical study of chemical reactivity is exploited. All isomers are identified as local minima with single-point calculations on DFT/B3LYP/6-31G(d,p). The increasing order of stability by groups of isomers are group I; propn-2-ol, propan-1-ol, group II; propanone, propanal, group III; Ethylmethanoate, Propanoic acid, Methylethanoate, group IV; N,N-dimethylformamide, propanimino, and propanamide. The trend in reactivity of the various groups of isomers and specific points of nucleophilic and electrophilic attacks are presented. We noticed that most of the properties of these isomers taught at the fundamental levels are proven true theoretically.
展开▼
