Experimental and Theoretical Spectroscopic Studies of the Electronic Structure of 2-Ethyl-2-phenylmalonamide

Document Type : Regular Article

Authors

1 Department of Science and Humanities, St. Joseph College of Engineering, Sriperumbudur, Chennai-602117, Tamil Nadu, India

2 PG and Research Department of Biochemistry, Indo-American College, Cheyyar-604407, Tamil Nadu, India.

3 Department of Mechanical Engineering, St. Joseph College of Engineering, Sriperumbudur, Chennai-602117, Tamil Nadu, India.

4 Interdisciplinary Institute of Indian System of Medicine, SRM Institute of Science and Technology, Kattankulathur, Chennai -603203, Tamil Nadu, India.

5 Faculty of Education, Mathematics and Science Education, Sivas Cumhuriyet University, Sivas 58040, Turkey

6 PG and Research Department of Physics, King Nandhivarman College of Arts and Science, Thellar-604406, Affiliated to Thiruvalluvar University, Serkkadu, Vellore-632 115, Tamil Nadu, India.

7 Spectrophysics Research Laboratory, PG and Research Department of Physics, Arignar Anna Government Arts College, Cheyyar-604407, Tamil Nadu, India.

8 Sophisticated Analytical Instrumentation Facility, St. Peter’s Institute of Higher Education and Research, St.Peter’s University, Avadi, Chennai-600054, Tamil Nadu, India.

10.22036/pcr.2021.304087.1966

Abstract

Our present study provides a detailed knowledge on structure and spectroscopic properties of 2-ethyl-2-phenyl malonamide. The optimized geometrical parameters, vibrational wavenumbers and electronic spectra have been theoretically done by Density Functional Theory (DFT) employed with B3LYP 6-311++G(d,p) basis set. The experimental vibrational wavenumbers were characterized by Fourier transform infrared (FT-IR) and Fourier Transform Raman (FT-Raman) spectroscopy were recorded in the region 4000-400 cm-1. The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts have been calculated using Gauge Independent Atomic Orbital (GIAO) method. The UV-Vis spectrum was recorded in gas phase and compared with theoretical spectrum. Other molecular properties such as Natural Bond Orbital (NBO) analysis was also carried out to determine stability and charge delocalization, molecular electrostatic potential surface was generated to study the electrophilic and nucleophilic sites of the title compound, Finally the calculated theoretical findings show good agreement with observed spectra to confirm the structure of 2-ethyl-2-phenyl malonamide.

Graphical Abstract

Experimental and Theoretical Spectroscopic Studies of the Electronic Structure of 2-Ethyl-2-phenylmalonamide

Keywords

Physical Chemistry Research
Volume 10, Issue 3 - Serial Number 35
September 2022
Pages 333-344

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History

  • Receive Date: 10 September 2021
  • Revise Date: 22 November 2021
  • Accept Date: 01 December 2021

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