Theoretical Investigation of photoisomerization mechanisms of N-salicilydenemethylfurylamine (SMFA)
نویسندگان
چکیده
TExcited state reaction coordinates and the consequent energy profiles of a new Schiff base, N-salicilydenemethylfurylamine (SMFA), have been investigated with the MP2 and CASSCF method. The potential energy profiles of the ground and the lowest excited singlet state are calculated. The excited state potential energy profile shows a small barrier in the LIIC pathway of dissociation along the O-H stretching coordinate. This work suggests that there are two pathways in the photochemical reaction of SMFA. In one pathway, the photochemical product is the enol-type minimum. In the other pathway, the ESIPT reaction is observed and a excited state stationary structure is reached. The trans-keto and cis-keto type structures will be obtained from photoexcitation of the enol isomer. Two conical intersections between the ground and excited states act as the gates for nonadiabatic decay to the ground state. PACS: 34.70.+e; 42.70.-a
منابع مشابه
Study of Photoisomerization in Cis-Retinal as a Natural Photo Switch in Vision Using Density Functional Theory
In the present study, theoretical chemical reactivates Photo isomerization in Cis-Retinal as a Natural Photo switch in Vision. DFT hybrid functional, B3LYP and, post-HF method, were the theoretical methods applied utilizing G09 software. 6-31G+ (d,p) basis set employed for structural optimizations, and single point computations performed using B3LYP/6-31G+(d,p). The isomers cis molecule retinal...
متن کاملStudy of Photoisomerization in Cis-Retinal as a Natural Photo Switch in Vision Using Density Functional Theory
In the present study, theoretical chemical reactivates Photo isomerization in Cis-Retinal as a Natural Photo switch in Vision. DFT hybrid functional, B3LYP and, post-HF method, were the theoretical methods applied utilizing G09 software. 6-31G+ (d,p) basis set employed for structural optimizations, and single point computations performed using B3LYP/6-31G+(d,p). The isomers cis molecule retinal...
متن کاملA quantum-mechanical investigation of functional group effect on 5,5'-disubstituted-1,1'-azobis(tetrazoles)
The present work reports the detailed B3LYP/6-311++G(d,p) study of most stable transand cisconfigurations photoisomerization in the core system of computational photochemistry-the 5,5'-disubstituted-1,1'-azobis (tetrazole) molecules. All computations were carried out in gas phase attemperature 293.15 K and pressure 1 atm. Firstly; the potential energy surface (PES) of the groundstate of the mol...
متن کاملPhotoisomerization mechanisms from trans, trans-1,4-diphenyl-1,3-butadiene: CASSCF on-the-fly trajectory surface hopping dynamic simulations.
We have employed the SA2-CAS(4,4)/6-31G ab initio method together with an on-the-fly global-switching trajectory surface hopping algorithm to simulate photoisomerization reaction dynamics from reactant trans, trans-1,4-diphenyl-1,3-butadiene (DPB) to products cis,trans-DPB and cis,cis-DPB. This topic has been extensively studied experimentally and the present theoretical study is the first to s...
متن کاملTheoretical Investigation of Hyper-coordinate Planar Si Clusters in [SiMnHn]q (M = Cu, Ni and n = 4, 5, 6)
In this study, the geometries of the [SiNinHn]q and [SiCunHn]q clusters, (n = 4,5,6 and q = 0,+1,-1) complexes have been optimized to form complexes with four, five and six planar and nonplanarsubstituents, with negative, neutral or positive atomic charge, using Density FunctionalTheory (DFT) at B3LYP/6-311+G (3df, p) computational level and then their thermodynamicstability were investigated b...
متن کامل