title: Study of ring influence and electronic response to proton transfer reactions. Reaction electronic flux analysis.
abstract: 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.
authors.affiliation: QTC, Pontificia Universidad Católica de Chile, Av. Vicuña Mackenna, 4860 Macul, Santiago, Chile. bherrera@uc.cl
authors.forename: Barbara
authors.initials: B
authors.lastname: Herrera
mesh_terms: 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
chemical_list: D000475:Alkenes; D000814:Aniline Compounds; D007097:Imines; D011522:Protons; D012545:Schiff Bases; C510217:salicylideneaniline; D014867:Water; C013658:propylene