دانلود مقالات ISI درباره DFT و TDDFT محاسبات + ترجمه فارسی

Synthesis of a zinc(II) complex with hexadentate N4S2 donor thioether ligand: X-ray structure, DNA binding study and DFT computation

Keywords: DFT و TDDFT محاسبات; Zinc(II) complex; Azo-thioether ligand; X-ray and electronic structure; DNA binding study; DFT and TDDFT calculations;

دانلود رایگان متن کامل مقاله ISI 30 صفحه سال انتشار : 2018 سفارش ترجمه

Synthesis and spectral properties of near-IR polymethine dyes derived from tris(2,2,3,3,4,4,5,5-octafluoropentyl)-9H-fluorene-2,4,7-trisulfonate

Keywords: DFT و TDDFT محاسبات; Tris(2,2,3,3,4,4,5,5-octafluoropentyl)-9H-fluorene-2,4,7-trisulfonate; Anionic polymethine dyes; Vis/NIR absorption and fluorescence spectra; DFT and TDDFT calculations; Molecular orbitals; Electronic transitions;

دانلود رایگان متن کامل مقاله ISI 11 صفحه سال انتشار : 2017 سفارش ترجمه

Nickel(II) and copper(II) complexes of new unsymmetrically-substituted tetradentate Schiff base ligands: Spectral, structural, electrochemical and computational studies

Keywords: DFT و TDDFT محاسبات; Nickel; Copper; N2O2-ligand; Schiff base complexes; Single crystal X-ray diffraction; DFT and TDDFT calculations;

دانلود رایگان متن کامل مقاله ISI 43 صفحه سال انتشار : 2017 سفارش ترجمه

Ni(II) and Pd(II) complexes with new N,O donor thiophene appended Schiff base ligand: Synthesis, electrochemistry, X-ray structure and DFT calculation

Keywords: DFT و TDDFT محاسبات; Thiophene appended Schiffs base ligand; Nickel(II) and palladium(II) complexes; X-ray structure; DFT and TDDFT calculations

دانلود رایگان متن کامل مقاله ISI 8 صفحه سال انتشار : 2016 سفارش ترجمه

Experimental (FTIR, Raman, UV–visible and PL) and theoretical (DFT and TDDFT) studies on bis(8–hydroxyquinolinium) tetrachlorocobaltate(II) compound

Keywords: DFT و TDDFT محاسبات; Organic–inorganic hybrid material; ChloroCobaltate (II); Crystal structure; Hirshfeld surface (HS); FT–IR and Raman spectroscopy; Optical absorption UV–visible and photoluminescence (PL); DFT and TDDFT calculations

دانلود رایگان متن کامل مقاله ISI 13 صفحه سال انتشار : 2016 سفارش ترجمه

Electronic structure of thioether containing NSNO donor azo-ligand and its copper(II) complex: Experimental and theoretical studies

Keywords: DFT و TDDFT محاسبات; Hydrazoketo and azoenol tautomerism; NSNO donor azo ligand; X-ray and electronic structure; DFT and TDDFT calculations;

دانلود رایگان متن کامل مقاله ISI 7 صفحه سال انتشار : 2015 سفارش ترجمه

Template synthesis of square-planar Ni(II) complexes with new thiophene appended Schiff base ligands: Characterization, X-ray structure and DFT calculation

Keywords: DFT و TDDFT محاسبات; Thiophene appended Schiff's base ligands; Nickel(II) complexes; X-ray structure; Absorption and emission properties; Cyclic voltammetry; DFT and TDDFT calculations;

دانلود رایگان متن کامل مقاله ISI 7 صفحه سال انتشار : 2015 سفارش ترجمه

Octahedral Ni(II) and Cu(II) complexes with a new hexadentate (NSN)2 donor ligand: Synthesis, characterization, X-ray structure and DFT calculations

Keywords: DFT و TDDFT محاسبات; Octahedral Ni(II) and Cu(II) complexes; Hexadentate arylazothioether ligand; X-ray structure; DFT and TDDFT calculations

دانلود رایگان متن کامل مقاله ISI 7 صفحه سال انتشار : 2014 سفارش ترجمه

Synthesis and spectroscopic characterization of novel oxido-bridged dinuclear rhenium(V) complex of 2-(aminomethyl)benzimidazole. X-ray crystal structures of [Re2O3Cl4(ambi)2]·CH3COCH3 and [Re2O3Cl4(ambi)2]·CH3CN

Keywords: DFT و TDDFT محاسبات; Oxidorhenium(V) complexes; X-ray structure; UV-vis spectrum; DFT and TDDFT calculations;

دانلود رایگان متن کامل مقاله ISI 5 صفحه سال انتشار : 2013 سفارش ترجمه

Synthesis, spectroscopic characterization, X-ray structure and DFT calculations of p-tolylimido rhenium(V) complexes of 2,2′-dipyridylamine

Keywords: DFT و TDDFT محاسبات; Imido rhenium complexes; 2,2′-Dipyridylamine; X-ray; Electronic structure; DFT and TDDFT calculations; NBO analysis

دانلود رایگان متن کامل مقاله ISI 8 صفحه سال انتشار : 2013 سفارش ترجمه

Novel oxorhenium(V) complexes of 8-hydroxyquinoline derivatives – Synthesis, spectroscopic characterization, X-ray crystal structures and DFT calculations

Keywords: DFT و TDDFT محاسبات; Oxorhenium(V) complexes; 8-Hydroxyquinoline; X-ray crystal structure; Electronic structure; DFT and TDDFT calculations; NBO analysis

دانلود رایگان متن کامل مقاله ISI 12 صفحه سال انتشار : 2013 سفارش ترجمه

Synthesis, spectral properties and DFT/TDDFT study on novel methyl heteroazulene derivative

Keywords: DFT و TDDFT محاسبات; Optical absorption spectra; Fluorescence spectra; DFT and TDDFT calculations; Annulated heteroazulene dyes; Polarizable continuum model (PCM); Solvatochromism

دانلود رایگان متن کامل مقاله ISI 6 صفحه سال انتشار : 2012 سفارش ترجمه

Re(I) carbonyl complexes of N-[(2-pyridyl)methyliden]-α (or β)-aminonaphthalene: Synthesis, structure, electrochemistry and DFT analysis

Keywords: DFT و TDDFT محاسبات; Re(I) carbonyl complexes; X-ray structure; Electrochemistry; Absorption and emission properties; DFT and TDDFT calculations

دانلود رایگان متن کامل مقاله ISI 7 صفحه سال انتشار : 2012 سفارش ترجمه

Novel p-tolylimido rhenium(V) complexes of imidazole-derived ligand – Synthesis, X-ray studies, spectroscopic characterization and DFT calculations

Keywords: DFT و TDDFT محاسبات; Imido rhenium complexes; 2-Hydroxymethylbenzimidazole; X-ray; Electronic structure; DFT and TDDFT calculations; NBO analysis

دانلود رایگان متن کامل مقاله ISI 8 صفحه سال انتشار : 2012 سفارش ترجمه

DFT/TDDFT study on the electronic structure and spectral properties in annulated analogue of phenyl heteroazulene derivative

Keywords: DFT و TDDFT محاسبات; Optical absorption spectra; Fluorescence spectra; DFT and TDDFT calculations; Annulated heteroazulene dyes

دانلود رایگان متن کامل مقاله ISI 9 صفحه سال انتشار : 2012 سفارش ترجمه

Synthesis, spectroscopic characterization, X-ray structure and DFT calculations of novel mononuclear Re(V) complex with imidazole-derived ligand

Keywords: DFT و TDDFT محاسبات; Oxorhenium(V) complexes; 2-Hydroxymethylbenzimidazole; X-ray structure; UV-Vis spectrum; DFT and TDDFT calculations

دانلود رایگان متن کامل مقاله ISI 4 صفحه سال انتشار : 2011 سفارش ترجمه

Novel oxorhenium complex of 4,5-diaza-fluoren-9-one-synthesis, spectroscopic characterization, X-Ray structure and DFT calculations

Keywords: DFT و TDDFT محاسبات; Oxorhenium(V) complexes; 4,5-Diazafluoren-9-one; X-ray structure; UV-vis spectrum; DFT and TDDFT calculations;

دانلود رایگان متن کامل مقاله ISI 5 صفحه سال انتشار : 2011 سفارش ترجمه

Re(V) complexes formed by metal-assisted solvolysis of di-(2-pyridyl)ketone: Synthesis, X-ray studies, redox behavior and DFT calculations

Keywords: DFT و TDDFT محاسبات; Re(V) complexes; Di-2-pyridylketone; Crystal structures; Electrochemistry; DFT and TDDFT calculations;

دانلود رایگان متن کامل مقاله ISI 7 صفحه سال انتشار : 2011 سفارش ترجمه

Synthesis, X-ray studies, spectroscopic characterization and DFT calculations of p-tolylimido rhenium(V) complexes bearing an imidazole-based ligand

Keywords: DFT و TDDFT محاسبات; Rhenium imido complexes; 2-(2-Hydroxyphenyl)-1H-benzimidazole; X-ray; Electronic structure; DFT and TDDFT calculations; NBO analysis

دانلود رایگان متن کامل مقاله ISI 12 صفحه سال انتشار : 2011 سفارش ترجمه

Tricarbonyl rhenium complex of 2,2′-bis(4,5-dimethylimidazole) — Synthesis, spectroscopic characterization, X-ray structure and DFT calculations

Keywords: DFT و TDDFT محاسبات; Rhenium(I) carbonyl complexes; 2,2′-bis(4,5-dimethylimidazole); X-ray structure; UV–Vis spectrum; DFT and TDDFT calculations

دانلود رایگان متن کامل مقاله ISI 4 صفحه سال انتشار : 2010 سفارش ترجمه

Novel rhenium oxocomplexes of indazole-3-carboxylic acid – Synthesis, X-ray studies, spectroscopic characterization and DFT calculations

Keywords: DFT و TDDFT محاسبات; Rhenium oxocomplexes; Indazole-3-carboxylic acid; X-ray; Electronic structure; DFT and TDDFT calculations; NBO analysis

دانلود رایگان متن کامل مقاله ISI 9 صفحه سال انتشار : 2010 سفارش ترجمه

Novel rhenium oxocomplexes of 2-hydroxymethylbenzimidazole - Synthesis, X-ray studies, spectroscopic characterization and DFT calculations

Keywords: DFT و TDDFT محاسبات; Rhenium oxocomplexes; 2-Hydroxymethylbenzimidazole; X-ray; Electronic structure; DFT and TDDFT calculations; NBO analysis;

دانلود رایگان متن کامل مقاله ISI 11 صفحه سال انتشار : 2010 سفارش ترجمه

Synthesis, spectroscopic characterization, X-ray structure and DFT calculations of [Re(CO)3L2Cl] (L = 1,2,4-triazolo-[1,5-a]pyrimidine)

Keywords: DFT و TDDFT محاسبات; Rhenium(I) carbonyl complexes; 1,2,4-Triazolo-[1,5-a]pyrimidine; X-ray structure; Absorption and emission spectra; DFT and TDDFT calculations

دانلود رایگان متن کامل مقاله ISI 8 صفحه سال انتشار : 2009 سفارش ترجمه

Coordination chemistry of di-2-pyridylketone. Synthesis, spectroscopic investigations, X-ray studies and DFT calculations of Re(III) and Re(V) complexes

Keywords: DFT و TDDFT محاسبات; Rhenium complexes; Di-2-pyridylketone; X-ray; Electronic structure; DFT and TDDFT calculations; Magnetic measurement

دانلود رایگان متن کامل مقاله ISI 10 صفحه سال انتشار : 2009 سفارش ترجمه

Mono- and di-nuclear oxorhenium(V) complexes of 4,7-diphenyl-1,10-phenanthroline

Keywords: DFT و TDDFT محاسبات; Rhenium oxocomplexes; 4,7-Diphenyl-1,10-phenanthroline; X-ray; Electronic structure; DFT and TDDFT calculations; NBO analysis

دانلود رایگان متن کامل مقاله ISI 11 صفحه سال انتشار : 2009 سفارش ترجمه

Novel dioxorhenium complex with bis(3,5-dimethypyrazol-1-yl)methane ligand – Synthesis, spectroscopic characterization, X-ray structure and DFT calculations

Keywords: DFT و TDDFT محاسبات; Rhenium dioxo complexes; Bis(3,5-dimethypyrazol-1-yl)methane; X-ray and electronic structure; DFT and TDDFT calculations

دانلود رایگان متن کامل مقاله ISI 8 صفحه سال انتشار : 2008 سفارش ترجمه

The reactivity of [ReBr3(MeCN)(dppe)] towards gaseous nitric oxide. The X-ray structure of [ReBr3(MeCN)(dppe)] and [ReBr3(NO)(dppe)]0.57[ReOBr3(dppe)]0.43 and DFT calculations for [ReBr3(NO)(dppe)] and [ReOBr3(dppe)]

Keywords: DFT و TDDFT محاسبات; Rhenium; Acetonitrile; Nitric oxide; Nitrosyl complexes; DFT and TDDFT calculations;

دانلود رایگان متن کامل مقاله ISI 11 صفحه سال انتشار : 2005 سفارش ترجمه

The synthesis, spectroscopic characterisation, crystal and molecular structure of the [ReCl3(NO)(OPPh3)(pyz)] complex. DFT calculations for [ReCl3(NO)(OPPh3)(pyz)] and [ReCl3(NO)(OPPh3)(PPh3)]

Keywords: DFT و TDDFT محاسبات; Rhenium nitrosyl complexes; Pyrazine; X-ray structure; DFT and TDDFT calculations;

دانلود رایگان متن کامل مقاله ISI 13 صفحه سال انتشار : 2005 سفارش ترجمه