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Crystal Structure of 2-((E)-(5-Bromo-2-hydroxybenzylidene)hydrazono)-1,2-diphenylethanone(1)
(PLEIADES PUBLISHING INC, 2018)
The molecular structure of the title compound, C(21)H(15)Br(1)N(2)O2, was characterized by single crystal X-ray diffraction. The compound crystallizes in the triclinic sp. gr. P & Unknown; with Z = 2. The molecule is not ...
Molecular structure and vibrational spectra of Bis(melaminium) terephthalate dihydrate: A DFT computational study
(PERGAMON-ELSEVIER SCIENCE LTD, 2013)
The experimental and theoretical vibrational spectra of Bis(melaminium) terephthalate dihydrate were studied. The Fourier transform infrared (FT-IR) spectra of the Bis(melaminium) terephthalate dihydrate and its deuterated ...
(2-Hydroxyethyl)triphenylphosphonium chloride
(WILEY-BLACKWELL, 2011)
In the crystal structure of the title compound, C20H20OP+center dot Cl-, the cations and anions are linked by intermolecular CH center dot center dot center dot Cl and O-H center dot center dot center dot Cl hydrogen bonds ...
DFT quantum chemical studies of (E)-4-Bromo-N-(2-chlorobenzylidene)-aniline
(SPRINGER HEIDELBERG, 2017)
The molecular geometry and electronic properties of the Schiff base compound (E)-4-Bromo-N-(2-chlorobenzylidene)-aniline in the ground state have been investigated using the density functional theory method (B3LYP) with ...
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 ...
FT-IR, FT-Raman, and DFT computational studies of melaminium nitrate molecular-ionic crystal
(ELSEVIER SCIENCE BV, 2013)
The experimental and theoretical vibrational spectra of melaminium nitrate were studied. The Raman and infrared (FT-IR) spectra of the melaminium nitrate and its deuterated analogue were recorded in the solid phase. Molecular ...
2-Ethyl-N-[(5-nitrothiophen-2-yl)methylidene]aniline
(WILEY-BLACKWELL, 2011)
In the title compound, C13H12N2O2S, the dihedral angle between the benzene and thiophene rings is 36.72 (8)degrees. An intermolecular C-H center dot center dot center dot pi interaction contributes to the stability of the ...
Crystal and Molecular Structure of 2-(4-Ethoxyphenyl)isoindoline-1,3-dione
(PLEIADES PUBLISHING INC, 2018)
The 2-(4-ethoxyphenyl)isoindoline-1,3-dione has been synthesized and characterized by X-ray single-crystal diffraction. The compound crystallizes in the orthorhombic sp. gr. Pna2(1) with four molecules in the unit cell and ...
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 ...
Investigation of antimicrobial activities, DNA interaction, structural and spectroscopic properties of 2-chloro-6-(trifluoromethyl)pyridine
(ELSEVIER SCIENCE BV, 2017)
2-Chloro-6-(trifluoromethyl)pyridine has been characterized by FT-IR, H-1 and C-13 NMR experiment. FT-IR spectra of the molecule has been recorded in the 4000-400 cm(-1) region. The molecular structural parameters and ...
