Author/Authors :
Selvaraj, S Department of Science and Humanities - St. Joseph College of Engineering - Sriperumbudur - Chennai-602117, Tamil Nadu, India , Ram Kumar, A PG and Research Department of Biochemistry - Indo-American College - Cheyyar-604407, Tamil Nadu, India , Ahilan, T Department of Mechanical Engineering - St. Joseph’s College of Engineering - Sriperumbudur - Chennai-602117, Tamil Nadu, India , Kesavan, M Interdisciplinary Institute of Indian System of Medicine - SRM Institute of Science and Technology - Kattankulathur - Chennai -603203, Tamil Nadu, India , Serdaroglu, G Faculty of Education - Mathematics and Science Education - Sivas Cumhuriyet University, Sivas 58040, Turkey , Rajkumar, P 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 , Mani, M PG and Research Department of Physics - Spectrophysics Research Laboratory - Arignar Anna Government Arts College - Cheyyar-604407, Tamil Nadu, India , Gunasekaran, S Sophisticated Analytical Instrumentation Facility - St. Peter’s Institute of Higher Education and Research - St. Peter’s University - Avadi - Chennai-600054, Tamil Nadu, India , Kumaresan, S PG and Research Department of Physics - Spectrophysics Research Laboratory - Arignar Anna Government Arts College - Cheyyar-604407, Tamil Nadu, India
Abstract :
The present study aimed to provide a deeper understanding of the structure and spectroscopic properties of 2-ethyl-2- phenylmalonamide. To this end, the optimized geometrical parameters, vibrational wavenumbers, and electronic spectra of 2-ethyl-2-
phenylmalonamide were calculated theoretically using density functional theory (DFT)/B3LYP with the 6-311++G(d,p) basis set. The experimental vibrational wavenumbers were calculated by Fourier transform-infrared (FT-IR) and Fourier transform Raman (FT-Raman)
spectra recorded in the region of 4000-400 cm-1. The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts were calculated using
the gauge-independent atomic orbital (GIAO) method. The gas-phase UV-Vis spectrum was recorded and compared with the theoretical
spectrum. Other molecular properties, such as natural bond orbital (NBO) analysis, were also carried out to determine stability and charge
delocalization. In addition, the molecular electrostatic potential surface was stimulated to study the electrophilic and nucleophilic sites of
the title compound. The theoretically calculated values showed good agreement with the observed spectra, confirming the structure of 2- ethyl-2-phenylmalonamide.
Keywords :
2-Ethyl-2-phenylmalonamide , DFT , Vibration spectra , FT-IR , FT-Raman , NMR
