Konu "IR" için listeleme
Toplam kayıt 8, listelenen: 1-8
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Combined experimental-theoretical characterization of chelidamate nickel complex with 4-methylpyrimidine
(PERGAMON-ELSEVIER SCIENCE LTD, 2016)A new chelidamate complex of nickel(II) ion, [Ni(chel)(H2O)(2)(mpd)]center dot 2H(2)O [chel: chelidamate or 4-hydroxypyridine-2,6-dicarboxylate, mpd: 4-methylpyrimidine] was synthesized and characterized by single-crystal ... -
A combined theoretical and experimental study of chelidamate cadmium (II) complex, [Cd-2(dpa)(2)(chel)(2)]center dot 2[Cd(dpa)(chel)]center dot 6H(2)O
(PERGAMON-ELSEVIER SCIENCE LTD, 2015)A new chelidamate complex of Cd (II) ion, [Cd-2(dpa)(2)(chel)(2)]center dot 2[Cd(dpa)(chel)]center dot 6H(2)O [(chel: chelidamate or 4-hydroxypyridine-2,6-dicarboxylate, dpa: di (2-picolyl)amine)] was synthesized and ... -
Computational studies on structure and spectroscopic properties of 4-(Boc-amino) pyridine
(ELSEVIER SCIENCE BV, 2015)The molecular modeling of 4-(Boc-amino) pyridine was carried out using B3LYP, CAMB3LYP and PBE1PBE levels of density functional theory (DFT). The vibrational frequencies of the title molecule in the ground state were ... -
Experimental (XRD, FT-IR and UV-Vis) and theoretical modeling studies of Schiff base (E)-N '-((5-nitrothiophen-2-yl)methylene)-2-phenoxyaniline
(PERGAMON-ELSEVIER SCIENCE LTD, 2014)The Schiff base compound (E)-N'-((5-nitrothiophen-2-yl)methylene)-2-phenoxyaniline has been synthesized and characterized by IR, UV-Vis, and X-ray diffraction (XRD) methods. The molecular geometry from X-ray experiment in ... -
Experimental and computational study of the structure and spectroscopic properties of 1 ',3 '-Dihydrospiro[cyclohexane-1,2 '-[2H] imidazo[4,5-b]pyridine]
(ELSEVIER SCIENCE BV, 2016)The optimized molecular geometry and vibrational frequencies of 1',3'-Dihydrospiro[cyclohexane-1,2'-[2H]imidazo[4,5-b]pyridine] were calculated using Hartree Fock (HF) and Density Functional Theory (DFT) methods. The ... -
An experimental and theoretical approach of spectroscopic and structural properties of a new chelidamate copper (II) complex
(PERGAMON-ELSEVIER SCIENCE LTD, 2014)The crystal structure of new chelidamate complex of copper (II) ion, [Cu(chel)H2O(pym)]center dot H2O [chel: chelidamate or 4-hydroxypyridine-2,6-dicarboxylate; pym: 2-Pyridylmethanol] has been determined by single crystal ... -
Molecular structure and vibrational assignment of 1-[N-(2-pyridyl) aminomethylidene}-2(1H)-Naphtalenone by density functional theory (DFT) and ab initio Hartree-Fock (HF) calculations
(PERGAMON-ELSEVIER SCIENCE LTD, 2016)The molecular geometry and vibrational frequencies of 1-[N-(2-pyridyl)aminomethylidene)-2(1H)-Naphtalenone lathe ground state have been calculated by using the Hartree-Fock (HF) and density functional method (B3LYP) with ... -
Molecular structure, spectroscopic and DFT computational studies on 4,5-bis(tert-butylsulfanyl)phthalonitrile
(ELSEVIER SCIENCE BV, 2015)The molecular geometry, vibrational frequencies and gauge including atomic orbital (GIAO) H-1 and C-13 NMR chemical shift values of 4,5-bis(tert-butylsulfanyl)phthalonitrile in the ground state were calculated using the ...