Record Details

Multi-channel reactions of intramolecular proton transfer on serinamide in the ground and excited states: A theoretical study

NOPR - NISCAIR Online Periodicals Repository

View Archive Info
 
 
Field Value
 
Title Multi-channel reactions of intramolecular proton transfer on serinamide in the ground and excited states: A theoretical study
 
Creator Zhou, Xinming
Zhang, An-guo
Zhou, Zheng-yu
Jia, Zhao-kun
Hou, Rui-yan
 
Subject Theoretical chemistry
Density functional calculations
Intramolecular proton transfer
Multichannel reactions
Activation energies
Serinamide
 
Description 315-326
Multi-channel reactions of intramolecular proton transfer on serinamide in the ground state and excited state have been determined by studying five pairs of mirror-image conformers of serinamide in excited state and eight pairs in ground state. Density function theory calculations have been made at B3LYP/6-311++G** level. Four different channels for intramolecular proton transfer are confirmed by theoretical calculations for the excited and ground states. For the excited state intramolecular proton transfer, process CH2 (H10 from CH to O2) is considered to be the most favorable channel with the lowest energy barrier (Ea = 86.267 kJ/mol). At the same time, process CH1 (H9 from N3 to O2) is calculated to be both thermodynamically and kinetically favored for the ground state intramolecular proton transfer. Comparing the activation energies of these channels, it may be inferred that the activation energy needed by the excited state intramolecular proton transfer process is much lower than that required by ground state intramolecular proton transfer process. Therefore, intramolecular proton transfer reaction processes in excited state are much easier than those in ground state.
 
Date 2009-03-17T04:01:03Z
2009-03-17T04:01:03Z
2009-03
 
Type Article
 
Identifier 0376-4710
http://hdl.handle.net/123456789/3366
 
Language en_US
 
Publisher CSIR
 
Source IJCA Vol.48A(3) [March 2009]