Molecular Structure and Electronic Properties Of 2-Methyl-3-[(2-Methylphenyl) Carbamoyl] Phenyl Acetate by Using Density Functional Theory
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
Citations
IRE Journals:
Prem Kumar Singh
"Molecular Structure and Electronic Properties Of 2-Methyl-3-[(2-Methylphenyl) Carbamoyl] Phenyl Acetate by Using Density Functional Theory" Iconic Research And Engineering Journals Volume 3 Issue 8 2020 Page 224-228
IEEE:
Prem Kumar Singh
"Molecular Structure and Electronic Properties Of 2-Methyl-3-[(2-Methylphenyl) Carbamoyl] Phenyl Acetate by Using Density Functional Theory" Iconic Research And Engineering Journals, 3(8)
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