Konu "Density Functional Theory" için Makale Koleksiyonu listeleme
Toplam kayıt 7, listelenen: 1-7
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Absorption mechanism, structural and electronic properties of MC19 (M = B and Si) fullerenes with 1-acetylpiperazine
(Sage Publications Inc, 2018)The interaction mechanisms of undoped, silicon- and boron-doped C20 fullerenes and 1-acetylpiperazine (1-ap) were investigated. Stability, electronic properties, influence of water on the solubility and stability, molecular ... -
Electronic structure and optical properties of Schiff base hydrazone derivatives by solution technique for optoelectronic devices: Synthesis, experiment and quantum chemical investigation
(Elsevier Science BV, 2019)In this study, electronic, optical and spectroscopic FT-IR, UV properties of new synthesized Schiff base hydrazone derivatives, 1-(4-nitrophenyl)-2-(4-phenoxybenzylidene)hydrazone and 1-(2,4-dinitropheny1)-2-(4-phenoxybe ... -
Estimation of ground and excited states dipole moments of alpha-hydroxy phenyl hydrazone derivatives: Experimental and quantum chemical methods
(Elsevier Science BV, 2014)The ground state (mu(g)) and excited state (mu(e)) dipole moments of the studied alpha-hydroxy phenylhydrazones are determined by using solvatochromism theory which is based on the variation of Stokes shift with solvent's ... -
Interaction mechanisms and structural properties of MC19 (M = Si and Al) fullerenes with chlorophenylpiperazine isomers
(Elsevier Science BV, 2017)A great deal of attention has been paid recently to the fullerene based complex systems for their possible applications as drug delivery vehicles and sensor applications. In the framework of this research, Si and Al-doped ... -
MC19 (M = B, Si, Al and Ga) fullerenes: Adsorption mechanisms of 1,4-diformylpiperazine
(Sage Publications Inc, 2018)Fullerenes and piperazines have been investigated, particularly, in the field of nanoscience and medicinal chemistry. In the present research, besides discussing structural and electronic properties, the most probable ... -
Syntheses of and structural studies on some square planar dithiophosphonato Ni(II) complexes, octahedral pyridine derivatives thereof and X-ray crystallography, DFT and molecular docking studies of the latter
(Elsevier Science BV, 2019)Five new dithiophosphonic acids ((p-MeO-C6H4)PS(SH)(OR), HLn, (n = 1-5); R = 3-pentyl-, HL1; R = 1-phenyl-1-propyl-, HL2; R = 4-tert-butyl benzyl-, HL3; R = diphenylmethyl-, HL4; R=4-tert-butylcyclohexyl-, HL5) were prepared ... -
Synthesis, biological activity, DNA binding and anion sensors, molecular structure and quantum chemical studies of a novel bidentate Schiff base derived from 3,5-bis(triflouromethyl)aniline and salicylaldehyde
(Elsevier Science BV, 2015)Synthesis, biological activity, spectroscopic and crystallographic characterization and density functional theory (DFT) studies of the Schiff base 3,5-bis(triflouromethyl)aniline and salicylaldehyde are reported. It ...