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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 Code: | G01J3/28 |
| 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]
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