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Molecular Structure and Electronic Properties Of 2-Methyl-3-[(2-Methylphenyl) Carbamoyl] Phenyl Acetate by Using Density Functional Theory
Subject area: Science,Engineering and Technology · Area of research: Physics
Abstract
The quantum chemical study of 2-methyl-3-[(2-methylphenyl) carbamoyl]phenyl acetate (2M3PA)have been studied in ground and first excited state using DFT method employing B3LYP/6-311++G(d,p) level of theory. Quantum chemical calculations of geometrical structure optimized parameter and molecular electrostatic potential surface (MESP) has been calculated by using DFT method. The highest occupied molecular orbital and lowest unoccupied molecular orbital has also been calculated by DFT method.
Keywords
DFT, Optimize geometry, Electronic property
References
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[3] Mehme Karabacak, Dilek Karagoz, and Mustafa Kurt, “FT-IR, FT-Raman Vibrational Spectra and Molecular Structure Investigation of 2-Chloro-4-Methylaniline: A Combined Experimental and Theoretical Study,” Spectrochimica Acta Part A, Molecular and Biomolecular Spectroscopy 72, no. 5 (2009): 1076–83.
[4] Axel D. Becke, “Density-Functional Thermochemistry. III. The Role of Exact Exchange,” The Journal of Chemical Physics 98, no. 7 (1993): 5648–52.
[5] Chengteh Lee, Weitao Yang, and Robert G. Parr, “Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density,” Physical Review B, Condensed Matter 37, no. 2 (1988): 785–9.
[6] M. Ladd, Introduction to Physical Chemistry, third ed., Cambridge University Press, Cambridge, 1998.
[7] Ian Fleming, Frontier Orbitals and Organic Chemical Reactions (London: Wiley, 1976)
How to cite this paper
@article{1703011,
author = {Prem Kumar Singh},
title = {Molecular Structure and Electronic Properties Of 2-Methyl-3-[(2-Methylphenyl) Carbamoyl] Phenyl Acetate by Using Density Functional Theory},
journal = {Iconic Research And Engineering Journals},
year = {2020},
volume = {3},
number = {8},
pages = {224-228},
issn = {2456-8880},
url = {https://www.irejournals.com/formatedpaper/17030111.pdf},
abstract = {The quantum chemical study of 2-methyl-3-[(2-methylphenyl) carbamoyl]phenyl acetate (2M3PA)have been studied in ground and first excited state using DFT method employing B3LYP/6-311++G(d,p) level of theory. Quantum chemical calculations of geometrical structure optimized parameter and molecular electrostatic potential surface (MESP) has been calculated by using DFT method. The highest occupied molecular orbital and lowest unoccupied molecular orbital has also been calculated by DFT method.},
keywords = {DFT, Optimize geometry, Electronic property},
month = {February},
}