eng Oriental Scientific Publishing Company Material Science Research India 0973-3469 2020-07-30 17 specialissue2020 13 36 16247 article Molecular Structure, Frontier Molecular Orbitals, MESP and UV–Visible Spectroscopy Studies of Ethyl 4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate: A Theoretical and Experimental Appraisal Vishnu Ashok Adole 1 Bapu Sonu Jagdale 1 Thansing Bhavsing Pawar 2 Bhatu Shivaji Desale 1 Department of Chemistry, Arts, Science and Commerce College, Manmad, Taluka-Nandgaon, District- Nashik, India-423104. (Affiliated to Savitribai Phule Pune University, Pune (MH), India) Research Centre in Chemistry, Loknete Vyankatrao Hiray Arts, Science and Commerce College Panchavati, Nashik-422003, India (Affiliated to Savitribai Phule Pune University, Pune (MH), India)

In the current investigation, we wish to report a combined study on the theoretical and experimental investigation of structural, molecular, and spectral properties of ethyl 4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate (EDMT). The EDMT molecule is synthesized and characterized by UV-Visible, FT-IR, 1H NMR, 13C NMR, DEPT, and mass spectral techniques. The density functional theory (DFT) investigation was performed by using the B3LYP level of theory at 6-311++G (d,p) basis set. Frontier molecular orbital (FMO) analysis is likewise examined. An TD-DFT method was used for the UV-Visible spectral analysis by using the B3LYP level and 6-311++G (d,p) basis set in the DMSO solvent. Experimental and theoretical UV-Visible spectra were compared in the present study. Various reactivity descriptors are discussed. Besides, Mulliken atomic charges, molecular electrostatic surface potential (MESP), and some valuable thermodynamic functions are studied.

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https://www.materialsciencejournal.org/specialissue2020/molecular-structure-frontier-molecular-orbitals-mesp-and-uv-visible-spectroscopy-studies-of-ethyl-4-34-dimethoxyphenyl-6-methyl-2-oxo-1234-tetrahydropyrimidine-5-carboxylate-a-theoret/ 6-311++G (d p) DFT Ethyl 4-(3 4-dimethoxyphenyl)-6-methyl-2-oxo-1 2 3 4-tetrahydropyrimidine-5-carboxylate TD-DFT UV-Visible