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 | Zendy

Ambrish Kumar Srivastava | Zendy; Anoop Kumar Pandey | Zendy; B. Narayana | Zendy; B.K. Sarojini | Zendy; Prakash Nayak | Zendy; Neeraj Misra | Zendy

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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

Author(s) -

Ambrish Kumar Srivastava,

Anoop Kumar Pandey,

B. Narayana,

B.K. Sarojini,

Prakash Nayak,

Neeraj Misra

Publication year - 2014

Publication title -

journal of theoretical chemistry

Language(s) - English

Resource type - Journals

eISSN - 2356-7686

pISSN - 2314-6184

DOI - 10.1155/2014/125841

Subject(s) - homo/lumo , basis set , ring (chemistry) , atomic orbital , molecule , density functional theory , computational chemistry , chemistry , molecular orbital , fourier transform infrared spectroscopy , spectral line , physics , quantum mechanics , organic chemistry , electron

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

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