NISCAIR Online Periodicals Repository

NISCAIR ONLINE PERIODICALS REPOSITORY (NOPR)  >
NISCAIR PUBLICATIONS >
Research Journals >
Indian Journal of Pure & Applied Physics (IJPAP) >
IJPAP Vol.43 [2005] >
IJPAP Vol.43(12) [December 2005] >


Title: Density functional theory and FTIR spectroscopic study of carboxyl group
Authors: Ibrahim, Medhat
Nada, Abdallah
Kamal, Diaa Eldin
Keywords: FTIR spectroscopy
Density functional theory
Carboxyl group
Cellulose acetate
Issue Date: Dec-2005
Publisher: CSIR
IPC CodeG01J3/28
Abstract: Both molecular modelling and FTIR have been used to study carboxyl group among acetic acid, potassium and sodium acetate, glycine, sodium salicylate, salicylic acid and cellulose acetate. Molecular modelling was used to study formic acid, carboxylic acids R-COOH, monovalent alkali carboxylate CH3COO-M, alanine, benzoic acid as well as naphthalene. Each structure was optimized using VWN/DZVP then vibrational spectra were further calculated at the same level of theory. The comparison between both calculated and experimental spectra showed good agreement with each other. Except for formic acid and free carboxyl, the characteristic band is shifted towards lower frequency.
Page(s): 911-917
ISSN: 0975-1041 (Online); 0019-5596 (Print)
Source:IJPAP Vol.43(12) [December 2005]

Files in This Item:

File Description SizeFormat
IJPAP 43(12) 911-917.pdf233.09 kBAdobe PDFView/Open
 Current Page Visits: 765 
Recommend this item

 

National Knowledge Resources Consortium |  NISCAIR Website |  Contact us |  Feedback

Disclaimer: NISCAIR assumes no responsibility for the statements and opinions advanced by contributors. The editorial staff in its work of examining papers received for publication is helped, in an honorary capacity, by many distinguished engineers and scientists.

CC License Except where otherwise noted, the Articles on this site are licensed under Creative Commons License: CC Attribution-Noncommercial-No Derivative Works 2.5 India

Copyright © 2012 The Council of Scientific and Industrial Research, New Delhi. All rights reserved.

Powered by DSpace Copyright © 2002-2007 MIT and Hewlett-Packard | Compliant to OAI-PMH V 2.0

Home Page Total Visits: 621823 since 06-Feb-2009  Last updated on 13-Nov-2014Webmaster: nopr@niscair.res.in