Bio Chem Press  Internet Electronic Journal of Molecular Design is a refereed journal for scientific papers regarding all applications of molecular design
Home | News | Current Issue | Journal Index | IECMD 2004 | Preprint Index | Instructions for Authors | Send the Manuscript | Special Issue
 BioChemPress.com  To bookmark this site press Ctrl D
 
   Home
   News & Announcements
  Journal Info
   Current Issue
   Journal Index
   Preprint Index
   Editor
   Advisory Board
  Conference Info
   IECMD 2004
   Day 1
   Day 2
   Day 3
   Day 4
   Day 5
   Day 6
   Day 7
   Day 8
   Day 9
   Day 10
   IECMD 2003
  BioChem Links
   CoEPrA
   Support Vector Machines
  Author Info
   Instructions for Authors
   Send the Manuscript
   Special Issue
  Contact
   Editorial Office
   Subscription
   Advertising
   Copyright
  User Info
   Terms of Use
   License

Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
ABSTRACT - Internet Electron. J. Mol. Des. April 2005, Volume 4, Number 4, 249-255

Adsorption Models of Bipyrazine on Silver Colloidal Nanoparticles: A Computational Study
Barbara Pergolese, Maurizio Muniz-Miranda, and Adriano Bigotto
Internet Electron. J. Mol. Des. 2005, 4, 249-255

Free: Download the paper in PDF format Return to Table of Contents Get Acrobat Reader to view and print the paper

Abstract:
The Surface Enhanced Raman Scattering (SERS) spectra of bipyrazine (BPZ) adsorbed on silver colloids display interesting spectral features. In fact, upon addition of NaCl to the colloid, some bands are split into doublets. This behavior can be explained with two different interactions of BPZ with the silver surface. In order to gain a better insight into the adsorption mechanism of BPZ on silver, Density Functional Theory (DFT) calculations of two models of the surface complexes of BPZ were performed. We have performed DFT calculations using the B3LYP functional and the LANL2DZ basis set. The B3LYP/LANL2DZ calculations of two models of the surface complex of BPZ ("ortho" and "meta") are able to account for the splitting of bands observed in the SERS spectra. In fact, the components of the SERS doublets can be assigned to normal modes of the two models of BPZ/Ag(I) surface complex. The hypothesis of two different interactions of BPZ with the silver surface is confirmed by the B3LYP/LANL2DZ calculations of the two BPZ/Ag(I) models: a fraction of molecules adsorbs on silver through the meta nitrogen atom and the remaining part via the ortho nitrogen atom of BPZ. Thus, the splitting of the SERS bands is ascribed to the presence of both BPZ/Ag(I) complexes on the silver surface.

Free: Download the paper in PDF format Return to Table of Contents Get Acrobat Reader to view and print the paper

Home | News | Current Issue | Journal Index | IECMD 2004 | Preprint Index | Instructions for Authors | Send the Manuscript | Special Issue
Last changes: January 5, 2006 Webmaster
http://www.biochempress.com/
Copyright © 2001-2006 Ovidiu Ivanciuc