Konu "MEP" için Araştırma Çıktıları | TR-Dizin | WoS | Scopus | PubMed listeleme
Toplam kayıt 13, listelenen: 1-13
-
Analysis on molecular, spectroscopic and electronic behavior of 4,4 '-(butane-1,4-diyl)bis(14(1-(4-chlorobenzyl)-1H-1,2,3-triazol-5-yl) methyl)-3-methyl-1H-1,2,4-triazol-5(4H)-one): A theoretical approach
(ELSEVIER SCIENCE BV, 2018)In this study, 4,4'-(butane-1,4-diyl)bis(1-((1-(4-chlorobenzyl)-1H-1,2,3-triazol-5-yl)methyl)-3-methyl-1H-1,2,4-triazol-5(4H)-one) was synthesized and characterized by FT-IR, H-1 NMR and C-13 NMR. In addition, quantum ... -
A combined experimental (XRD, FT-IR, and UV-Vis) and DFT computational studies on (E)-N-[4-bromo-2-(trifluromethoxy) phenyl]-1-(5-nitrothiophen-2-yl) methanimine
(TAYLOR & FRANCIS LTD, 2016)(E)-N-[4-bromo-2-(trifluromethoxy)phenyl]-1-(5-nitrothiophen-2-yl)methanimine, an organic Schiff base compound has been synthesised and characterised by FT-IR, UV-Vis, and X-ray single-crystal determination. The molecular ... -
Combined experimental and DFT computational studies on (E)-1-(5-nitrothiophen-2-yl)-N-[4-(trifluoromethyl)phenyl] methanimine
(ELSEVIER SCIENCE BV, 2013)The Schiff base compound (E)-1-(5-nitrothiophen-2-yl)-N-[4-(trifluoromethyl)phenyl] methanimine has been synthesized and characterized by IR, UV-Vis, and X-ray single-crystal determination. The molecular geometry from X-ray ... -
A comparative theoretical study of three isomeric benzotriazolylpropanamides
(Natl Inst Science Communication & Policy Research-Niscpr, 2022)Structural, vibrational and molecular electrostatic potential of the isomeric benzotriazolylpropanamides (2-methyl-3-(1H-benzotriazol-1-yl)propanamide, 2-methyl-3-(2H-benzotriazol-2-yl)propanamide and N,N-dimethyl-3-(1H- ... -
A comparative theoretical study of three isomeric benzotriazolylpropanamides
(Scientific Publishers, 2022)Structural, vibrational and molecular electrostatic potential of the isomeric benzotriazolylpropanamides (2-methyl-3-(1H-benzotriazol-1-yl)propanamide, 2-methyl-3-(2H-benzotriazol-2-yl)propanamide and N,N-dimethyl-3-(1H- ... -
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 (XRD, IR and NMR) and theoretical investigations on 1-(2-nitrobenzoyl)3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole
(ELSEVIER SCIENCE BV, 2016)The pyrazole compound 1-(2-nitrobenzoyl)3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole (I) has been synthesized and characterized by IR, NMR and X-ray diffraction methods. The compound crystallizes in the monoclinic space ... -
Molecular structure and vibrational and chemical shift assignments of 3 '-chloro-4-dimethylamino azobenzene by DFT calculations
(PERGAMON-ELSEVIER SCIENCE LTD, 2016)In the present work, a combined experimental and theoretical study on ground state molecular structure, spectroscopic and nonlinear optical properties of azo compound 3'-chloro-4-dimethlamino azobenzene are reported. The ... -
Molecular structure, spectroscopic (FT-IR and UV-Vis) and DFT quantum-chemical studies on 2-[(2,4-Dimethylphenyl)iminomethyl]-6-methylphenol
(TAYLOR & FRANCIS LTD, 2014)Density functional calculations of the structure, vibrational spectra, molecular electrostatic potential and thermodynamic functions have been performed at the B3LYP/6-311 ++ G(d,p) level of theory for the Schiff base ... -
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 ... -
Molecular structure, spectroscopic and quantum chemical studies on 2'-chloro-4-dimethlamino azobenzene
(ELSEVIER SCIENCE BV, 2014)The molecular geometry, vibrational frequencies, gauge including atomic orbital (GIAO) H-1 chemical shift values of 2'-chloro-4-dimethlamino azobenzene in the ground state have been calculated using the density functional ... -
Synthesis, crystal structure, spectral analysis and DFT computational studies on a novel isoindoline derivative
(ELSEVIER SCIENCE BV, 2016)The isoindoline compound, 2-(3-chloro-4-(4-chloroPhenoxy)phenyflisoindoline-1,3-dione, has been synthesized and characterized by FT-IR, UV-Vis and X-ray single-crystal determination. The compound crystallizes in the ... -
Synthesis, structural characterization and comparison of experimental and theoretical results by DFT level of molecular structure of 4-(4-methoxyphenethyl)-3,5-dimethyl-4H-1,2,4-triazole
(PERGAMON-ELSEVIER SCIENCE LTD, 2013)4-(4-Methoxyphenethyl)-3,5-dimethyl-4H-1,2,4-triazole (3) was synthesized from the reaction of ethyl N'-acetylacetohydrazonate (1) with 2-(4-methoxyphenyl)ethanamine (2). The structure of the title compound 3 has been ...