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. June 2002, Volume 1, Number 6, 285-292

A Hellmann-Feynman Basis for the Determination of the Dependence of the Intramolecular X-H(D) Potential on the Hydrogen Bond Strength
Ljupco Pejov
Internet Electron. J. Mol. Des. 2002, 1, 285-292

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

Abstract:
A novel theoretical method that enables extraction of the function describing the dependence of the decoupled X-H(D) intramolecular potential on the hydrogen bond strength from experimental frequency-structure correlation equations is proposed. The method is based on the Hellmann-Feynman theorem, using the perturbed anharmonic oscillator wavefunctions, and the conceptual approach of Sceats and Rice. Within the proposed method, other parameters obtained by empirical correlations have also exact physical meanings. The hydrogen bonding is beyond doubt one of the most interesting interactions from both fundamental and application viewpoints. A lot of experimental data have been collected so far regarding the spectroscopic manifestations of this interaction, among which the most important is the frequency downshift of the X-H stretching mode. A number of empirical correlations have been performed for the dependence of ν01,XH(D) versus RX...Y in hydrogen bonded X-H...Y systems. However, there is still a lack of systematic theoretical basis for the empirical correlation functions which are widely applicable. Also, it would be especially interesting to extract the function describing the dependence of the intramolecular X-H(D) potential on the hydrogen bond strength obtained from experimental frequency-structure correlations. The Hellmann-Feynman theorem, in combination with the stationary perturbation theory in the non-degenerate case for the representation of anharmonic oscillator perturbed (by hydrogen bonding) wavefunction, is applied. It is shown that there is a solid theoretical basis for the empirical spectra-structure correlations in the case of hydrogen bonded systems. Moreover, on the basis of the derived theoretical model, "extraction" of the function describing the dependence of the intramolecular X-H(D) potential on the hydrogen bond strength becomes possible using experimental frequency-structure correlation data. Within the conceptual approach of Sceats and Rice, a Hellmann-Feynman based theoretical model is derived, that enables determination of the function describing the dependence of the intramolecular X-H(D) potential on the hydrogen bond strength, derived from experimental frequency-structure correlations. Within the proposed method, other empirically obtained parameters have exact physical meanings as well. The proposed approach may serve to test the validity and physical basis of various model functions used for empirical correlations.

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