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DFT and ab initio study of structure of dyes derived from 2-hydroxy and 2,4-dihydroxy benzoic acids.
Spectrochim Acta A Mol Biomol Spectrosc. 2008 Feb; 69(2):449-59.SA

Abstract

We present a detailed analysis of the structural, infrared spectra and visible spectra of a series of azo dyes preparation of salicylic acid and 2,4-dihydroxy benzoic acid derivatives as the coupling component. The preparation of these azo dyes with salicylic acid and 2,4-dihydroxy benzoic acid derivatives (salicylic acid, methyl salicylate, ethyl salicylate, butyl salicylate, methyl 2,4-dihydroxy benzoate, ethyl 2,4-dihydroxy benzoate, salicylaldehyde, salicylamide, 2,4-dihydroxy benzamide, salicylaldoxime) have been investigated theoretically by performing HF and DFT levels of theory using the standard 6-31G* basis set. The optimized geometries and calculated vibrational frequencies are evaluated via comparison with experimental values. The vibrational spectral data obtained from solid phase FT-IR spectra are assigned modes based on the results of the theoretical calculations. The observed spectra are found to be in good agreement with the calculations.

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Authors+Show Affiliations

Dabbagh HA
Department of Chemistry, Isfahan University of Technology, 8415483111 Isfahan, Iran. dabbagh@cc.iut.ac.ir
Teimouri A
No affiliation info available
Chermahini AN
No affiliation info available
Shahraki M
No affiliation info available

MeSH

Azo CompoundsBenzoatesComputer SimulationHydroxylationModels, MolecularMolecular StructureSpectrophotometry

Pub Type(s)

Journal Article
Research Support, Non-U.S. Gov't

Language

eng

PubMed ID

17553738

Citation

Dabbagh, Hossein A., et al. "DFT and Ab Initio Study of Structure of Dyes Derived From 2-hydroxy and 2,4-dihydroxy Benzoic Acids." Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy, vol. 69, no. 2, 2008, pp. 449-59.
Dabbagh HA, Teimouri A, Chermahini AN, et al. DFT and ab initio study of structure of dyes derived from 2-hydroxy and 2,4-dihydroxy benzoic acids. Spectrochim Acta A Mol Biomol Spectrosc. 2008;69(2):449-59.
Dabbagh, H. A., Teimouri, A., Chermahini, A. N., & Shahraki, M. (2008). DFT and ab initio study of structure of dyes derived from 2-hydroxy and 2,4-dihydroxy benzoic acids. Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy, 69(2), 449-59.
Dabbagh HA, et al. DFT and Ab Initio Study of Structure of Dyes Derived From 2-hydroxy and 2,4-dihydroxy Benzoic Acids. Spectrochim Acta A Mol Biomol Spectrosc. 2008;69(2):449-59. PubMed PMID: 17553738.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - DFT and ab initio study of structure of dyes derived from 2-hydroxy and 2,4-dihydroxy benzoic acids. AU - Dabbagh,Hossein A, AU - Teimouri,Abbas, AU - Chermahini,Alireza Najafi, AU - Shahraki,Maryam, Y1 - 2007/04/29/ PY - 2006/12/18/received PY - 2007/04/04/revised PY - 2007/04/19/accepted PY - 2007/6/8/pubmed PY - 2008/5/23/medline PY - 2007/6/8/entrez SP - 449 EP - 59 JF - Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy JO - Spectrochim Acta A Mol Biomol Spectrosc VL - 69 IS - 2 N2 - We present a detailed analysis of the structural, infrared spectra and visible spectra of a series of azo dyes preparation of salicylic acid and 2,4-dihydroxy benzoic acid derivatives as the coupling component. The preparation of these azo dyes with salicylic acid and 2,4-dihydroxy benzoic acid derivatives (salicylic acid, methyl salicylate, ethyl salicylate, butyl salicylate, methyl 2,4-dihydroxy benzoate, ethyl 2,4-dihydroxy benzoate, salicylaldehyde, salicylamide, 2,4-dihydroxy benzamide, salicylaldoxime) have been investigated theoretically by performing HF and DFT levels of theory using the standard 6-31G* basis set. The optimized geometries and calculated vibrational frequencies are evaluated via comparison with experimental values. The vibrational spectral data obtained from solid phase FT-IR spectra are assigned modes based on the results of the theoretical calculations. The observed spectra are found to be in good agreement with the calculations. SN - 1386-1425 UR - https://www.unboundmedicine.com/medline/citation/17553738/DFT_and_ab_initio_study_of_structure_of_dyes_derived_from_2_hydroxy_and_24_dihydroxy_benzoic_acids_ L2 - https://linkinghub.elsevier.com/retrieve/pii/S1386-1425(07)00223-5 DB - PRIME DP - Unbound Medicine ER -