2-(3,4-Dichlorophenyl)- N -(1,3-thiazol-2-yl)acetamide

International Journal of Spectroscopy

Pandey²,

Pandey

et al. 2014

Self Cite

A test on calculated vibrational modes of 2-(2,6-dichlorophenyl)-N-(1,3-thiazol-2yl) acetamide using ab initio density functional method has been performed. The calculated harmonic vibrational frequencies are scaled via two schemes, uniform, νscaled=0.9648νcalculated, and nonuniform, νscaled=22.1+0.9543νcalculated. Scaled vibrational modes are compared with experimental FTIR bands. A good correlation is shown between scaled frequencies with the correlation coefficient, R2=0.99638-0.99639. This clearly shows that both schemes efficiently reproduce observed spectrum. However, a close investigation of individual normal modes reveals that nonuniform scaling performs much better than uniform scaling especially in the high frequency region.

Section: Resultsmentioning

confidence: 99%

Uniform versus Nonuniform Scaling of Normal Modes Predicted by Ab Initio Calculations: A Test on 2-(2,6-Dichlorophenyl)-N-(1,3-thiazol-2yl) Acetamide

International Journal of Spectroscopy

Pandey²,

Pandey

et al. 2014

Self Cite

“…Crystal Structure and Molecular Geometry. We have already reported X-ray crystallographic studies on these compounds [15,16]. All these compounds belong to triclinic 𝑃1 space group.…”

Section: Resultsmentioning

confidence: 99%

Normal Modes, Molecular Orbitals and Thermochemical Analyses of 2,4 and 3,4 Dichloro Substituted Phenyl-N-(1,3-thiazol-2-yl)acetamides: DFT Study and FTIR Spectra

Journal of Theoretical Chemistry

Pandey

Narayana

et al. 2014

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A detailed spectroscopic analysis of two dichloro substituted phenyl-N-(1,3-thiazol-2-yl)acetamides at 2,4 and 3,4 positions of the phenyl ring has been carried out by using B3LYP method with 6-31+G(d, p) basis set within density functional scheme. The scaled theoretical wave numbers are in perfect agreement with the experimental values and the vibrational modes are interpreted in terms of potential energy distribution (PED). The internal coordinates are optimized repeatedly to maximize the PED contributions. The molecular HOMO-LUMO surfaces, their respective energy gaps, and MESP surfaces have also been drawn to explain the chemical activity of both molecules. Various thermodynamic parameters are presented at the same level of theory.

A comparative theoretical study on the biological activity, chemical reactivity, and coordination ability of dichloro-substituted (1,3-thiazol-2-yl)acetamides

MisraNeeraj

2014

Can. J. Chem.

We present a theoretical study on three dichloro-substituted (1,3-thiazol-2-yl)acetamides using the first principle density functional approach. Natural bonding orbital analysis is used to discuss the coordination ability of molecules and various global reactivity descriptors are calculated to compare their chemical reactivity. Biological activities of all three molecules are also evaluated. We find that the present molecules show potential coordination ability and their chemical reactivity varies with the position of substitution. We also notice that all three molecules show remarkable biological activities and the (3,4)-dichloro-substituted molecule is relatively more active. The study suggests further investigations on these molecules for their pharmacological importance.