Document Detail


Zwitterion L-cysteine adsorbed on the Au(20) cluster: enhancement of infrared active normal modes.
MedLine Citation:
PMID:  23344246     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
The study reported herein addressed the structure, adsorption energy and normal modes of zwitterion L-cysteine (Z-cys) adsorbed on the Au(20) cluster by using density functional theory (DFT). It was found that four Z-cys are bound to the Au(20) apexes preferentially through S atoms. Regarding normal modes, after adsorption of four Z-cys molecules, a more intense infrared (IR) peak is maintained around 1,631.4 cm(-1) corresponding with a C=O stretching mode, but its intensity is enhanced approximately six times. The enhancement in the intensity of modes between 0 to 300 cm(-1) is around 4.5 to 5.0 times for normal modes that involve O-C=O and C-S bending modes. Other two normal modes in the range from 300 to 3,500 cm(-1) show enhancements of 6.0 and 7.4 times. In general, four peaks show major intensities and they are related with normal modes of carboxyl and NH(3) groups of Z-cys.
Authors:
Alfredo Tlahuice-Flores
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2013-1-24
Journal Detail:
Title:  Journal of molecular modeling     Volume:  -     ISSN:  0948-5023     ISO Abbreviation:  J Mol Model     Publication Date:  2013 Jan 
Date Detail:
Created Date:  2013-1-24     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9806569     Medline TA:  J Mol Model     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Affiliation:
Department of Physics and Astronomy, University of Texas at San Antonio, One UTSA Circle, San Antonio, TX, 78249, USA, tlahuicef@gmail.com.
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