Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/97327
Type: Artigo de periódico
Title: Theoretical And Experimental Study Of Valence Photoelectron Spectrum Of D, L-alanine Amino Acid
Author: Farrokhpour H.
Fathi F.
De Brito A.N.
Abstract: In this work, the He-I (21.218 eV) photoelectron spectrum of d,l-alanine in the gas phase is revisited experimentally and theoretically. To support the experiment, the high level ab initio calculations were used to calculate and assign the photoelectron spectra of the four most stable conformers of gaseous alanine, carefully. The symmetry adapted cluster/configuration interaction (SAC-CI) method based on single and double excitation operators (SD-R) and its more accurate version, termed general-R, was used to separately calculate the energies and intensities of the ionization bands of the l- and d-alanine conformers. The intensities of ionization bands were calculated based on the monopole approximation. Also, natural bonding orbital (NBO) calculations were employed for better spectral band assignment. The relative electronic energy, Gibbs free energy, and Boltzmann population ratio of the conformers were calculated at the experimental temperature (403 K) using several theoretical methods. The theoretical photoelectron spectrum of alanine was calculated by summing over the spectra of individual d and l conformers weighted by different population ratios. Finally, the population ratio of the four most stable conformers of alanine was estimated from the experimental photoelectron spectrum using theoretical calculations for the first time. © 2012 American Chemical Society.
Editor: 
Rights: fechado
Identifier DOI: 10.1021/jp3023716
Address: http://www.scopus.com/inward/record.url?eid=2-s2.0-84863633673&partnerID=40&md5=fb38705ad290357b206314213307102e
Date Issue: 2012
Appears in Collections:Unicamp - Artigos e Outros Documentos

Files in This Item:
There are no files associated with this item.


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.