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Synthesis of 2-(bis(cyanomethyl)amino)-2-oxoethyl methacrylate monomer molecule and its characterization by experimental and theoretical methods
(ELSEVIER SCIENCE BV, 2018)
In this work 2-(bis(cyanomethyl)amino)-2-oxoethyl methacrylate monomer has been synthesized as newly, characterized both experimentally and theoretically. Experimentally, it has been characterized by FT-IR, FT-Raman, H-1 ...
A comprehensive study on electronic structure and optical properties of carbon nanotubes with doped B, Al, Ga, Si, Ge, N, P and As and different diameters
(ELSEVIER SCIENCE SA, 2019)
Density functional theory (DFT) is used for investigating the electronic structure and optical properties carbon nanotubes (CNTs) with doped B, Al, Ga, Si, Ge, N, P and As and different diameters. Our results show that the ...
Electronic structure, optical and structural properties of organic 5,5 '-Dibromo-2,2 '-bithiophene
(ELSEVIER GMBH, URBAN & FISCHER VERLAG, 2018)
The changes in the electronic, optical and structural properties of the title compound have been investigated using experimental and theoretical techniques. The semi-emprical relations have been proposed for the calculation ...
Synthesis, theoretical and experimental spectroscopic properties, molecular docking, ADMET, and RDG analysis of copper(II) complex of dichloro(1,10‑phenanthroline)(1,2,4‑triazole‑3‑carboxcylic acid
(Springer Science and Business Media Deutschland GmbH, 2022)
A new dichloro(1,10-phenanthroline)(1,2,4-triazole-3-carboxylic-acid)copper(II) was synthesized, and the most stable optimized structure was determined using the B3LYP/LANL2DZ basis set, followed by FTIR and NMR characterization. ...
Experimental and Theoretical Vibrational Spectroscopic Investigations, DFT quantum chemical analysis, Biological activities and Molecular docking on 4,4'& nbsp;-Dimethoxy-2,2'-Bipyridine
(Elsevier, 2022)
The present study describes the torsional potentials, molecular geometry in monomer and dimer forms of purchased 4,4'-dimethoxy-2,2'-bipyridine (Dmobpy). The results of experimental Fourier Transform Infrared (FT-IR) and ...
Experimental and Theoretical Vibrational Spectroscopic Investigations, DFT quantum chemical analysis, Biological activities and Molecular docking on 4,4′-Dimethoxy-2,2′-Bipyridine
(Elsevier B.V., 2022)
The present study describes the torsional potentials, molecular geometry in monomer and dimer forms
of purchased 4,4′-dimethoxy-2,2′-bipyridine (Dmobpy). The results of experimental Fourier Transform In-
frared (FT-IR) ...
Electronic structure, optical and structural properties of Si, Ni, B and N-doped a carbon nanotube: DFT study
(ELSEVIER GMBH, URBAN & FISCHER VERLAG, 2018)
The electronic structure, structural and optical properties of a carbon nanotube (CNT) and silicon (Si), nickel (Ni), boron (B) and nitrogen (N)-doped CNTs have been investigated by density functional theory (DFT) simulations. ...
An examination of the structural, electronic, elastic, vibrational and thermodynamic properties of Ru2YGa (Y = Sc, Ti and V) Heusler alloys
(ELSEVIER SCIENCE BV, 2018)
The structural, electronic, elastic, vibrational and thermodynamic properties of the Ru2YGa (Y = Sc, Ti and V) Heusler alloys in L2(1) type cubic structure have been analyzed systematically using first principles density ...
Investigations of structural, elastic, electronic, vibrational and thermodynamic properties of RhMnX (X = Sb and Sn)
(Institute of Physics Publishing, 2019)
This study employs first principles method to run an investigation on structural, electronic, elastic, vibrational, thermodynamic and magnetic properties of RhMnX (X = Sb and Sn) half-Heusler compounds in C1b phase. The ...
Photophysical, spectroscopic properties and electronic structure of BND: Experiment and theory
(ELSEVIER SCIENCE SA, 2018)
The electronic structure, photophysical and spectroscopic properties of 2,5-Bis(1-naphthyl)-1,3,4-oxadiazole (BND) have been researched based on different solvent environments. The refractive index (n) is calculated using ...
