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Spectroscopy Letters
An International Journal for Rapid Communication
Volume 52, 2019 - Issue 9
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Articles

Vibrational and computational analysis for molecular structure properties of N-(2-(trifluoromethyl)phenyl)acetamide: Density functional theory approach

Shafi AayishaResearch and Development Centre, Bharathiar University, Coimbatore, India; ;Department of Physics, Meenakshi College for Women, Chennai, India;
,
Timiri Sathyamurthy Renuga DeviDepartment of Physics, Women’s Christian College, Chennai, India;
,
Seetharaman JananiDepartment of Physics, Meenakshi College for Women, Chennai, India;
,
Sambanthan MuthuDepartment of Physics, Arignar Anna Govt. Arts College, Cheyyar, India; Correspondence[email protected]
,
Murugesan RajaDepartment of Physics, Thirumagal Mill’s College, Gudiyattam, India;
,
Sundaram SevvanthiDepartment of Physics, Arignar Anna Govt. Arts College, Cheyyar, India;
&
Bhanumathy Ramarathinam RaajaramanDepartment of Physics, Sri Venkateswara College of Engineering, Sriperumbudur, India
 show all
Pages 563-576 | Received 29 May 2019, Accepted 06 Oct 2019, Published online: 18 Oct 2019
 
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Abstract

The conformational study using Potential Energy Surface analysis was performed and its minimum energy conformer has been obtained for N-(2-(Trifluoromethyl)phenyl)acetamide. Fourier Transform Infrared and Fourier Transform Raman investigation have been done experimentally and theoretically. Nuclear Magnetic Resonance analysis has been performed to obtain 1H and Citation1C chemical shifts. Ultraviolet-Visible analysis has been performed to obtain maximum absorption wavelength. The molecular orbital diagram with different energies has been obtained and compared with the band gap of Ultraviolet-Visible data. Wave function analysis has been discussed to know the electronic properties. Thus, this present study reports the structural, electrical, chemical activities of the title compound.

Disclosure statement

No potential conflict of interest was reported by the authors

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