Study of ring influence and electronic response to proton transfer reactions. Reaction electronic flux analysis.
In this article, a theoretical study of 1-5 proton transfers is presented. Two model systems which represent 1-5 proton transfer, 3-hidroxy-2-propenimine and salicyldenaniline have been studied as shown in Fig. 1. For this purpose, a DFT/B3LYP/6-311+G**, reaction force and reaction electronic flux analysis is made. The obtained results indicate that both proton transfers exhibit energetic and electronic differences emphasizing the role of the neighbor ring and the impact of conjugation on electronic properties.
Herrera
Barbara
B
QTC, Pontificia Universidad Católica de Chile, Av. Vicuña Mackenna, 4860 Macul, Santiago, Chile. bherrera@uc.cl
D000475:Alkenes / Q000737:chemistry*; D000814:Aniline Compounds / Q000737:chemistry*; D004579:Electron Transport; D004583:Electrons; D006860:Hydrogen Bonding; D007097:Imines / Q000737:chemistry*; D008956:Models, Chemical; D008962:Models, Theoretical; D011522:Protons; D011789:Quantum Theory; D012545:Schiff Bases / Q000737:chemistry*; D013816:Thermodynamics; D014867:Water
D000475:Alkenes; D000814:Aniline Compounds; D007097:Imines; D011522:Protons; D012545:Schiff Bases; C510217:salicylideneaniline; D014867:Water; C013658:propylene