Special Issue, Computational Methods in Material Science

Experimental and Theoretical Studies on the Molecular Structure, FT-IR, NMR, HOMO, LUMO, MESP, and Reactivity Descriptors of (E)-1-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

Introduction Chalcones are open chain compounds that are considered as [...]

By |2020-08-03T11:14:14+00:00July 30, 2020|Special Issue, Computational Methods in Material Science|Comments Off on Experimental and Theoretical Studies on the Molecular Structure, FT-IR, NMR, HOMO, LUMO, MESP, and Reactivity Descriptors of (E)-1-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

Computational Insights on Molecular Structure, Electronic Properties, and Chemical Reactivity of (E)-3-(4-Chlorophenyl)-1-(2-Hydroxyphenyl)Prop-2-en-1-one

Introduction The rising attention towards chalcone derivatives is the direct [...]

By |2020-08-03T11:14:01+00:00July 30, 2020|Special Issue, Computational Methods in Material Science|Comments Off on Computational Insights on Molecular Structure, Electronic Properties, and Chemical Reactivity of (E)-3-(4-Chlorophenyl)-1-(2-Hydroxyphenyl)Prop-2-en-1-one

Molecular Structure, Electronic, Chemical and Spectroscopic (UV-Visible and IR) Studies of 5-(4-Chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-phenyl-4,5-dihydro-1H-pyrazole: Combined DFT and Experimental Exploration

Introduction Pyrazoles are five-membered heterocycles that establish a class of [...]

By |2020-08-03T11:07:35+00:00July 30, 2020|Special Issue, Computational Methods in Material Science|Comments Off on Molecular Structure, Electronic, Chemical and Spectroscopic (UV-Visible and IR) Studies of 5-(4-Chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-phenyl-4,5-dihydro-1H-pyrazole: Combined DFT and Experimental Exploration

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

Introduction 3,4-dihydropyrimidin-2(1H)-ones (DHPMs) have developed as useful building blocks for [...]

By |2020-08-03T11:07:28+00:00July 30, 2020|Special Issue, Computational Methods in Material Science|Comments Off on 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
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