[HTML][HTML] DFT and TD-DFT study of Bis [2-(5-Amino-[1, 3, 4]-oxadiazol-2-yl) Phenol](Diaqua) M (II) complexes [M= Cu, Ni and Zn]: electronic structures, properties and …
NK Nkungli, JN Ghogomu, LN Nogheu… - Computational …, 2015 - scirp.org
Ground state geometries, spectral (IR and UV-Vis) properties, analysis of frontier molecular
orbitals (FMOs), natural bond orbital (NBO) analysis and molecular electrostatic potential …
orbitals (FMOs), natural bond orbital (NBO) analysis and molecular electrostatic potential …
Unusual octahedral Hg (II) dithiocarbamate: Synthesis, spectral and structural studies on Hg (II) complexes with pyrrole based dithiocarbamates and their utility for the …
G Gurumoorthy, S Thirumaran, S Ciattini - Polyhedron, 2016 - Elsevier
Abstract Bis (N-(pyrrol-2-ylmethyl)-N-butyldithiocarbamato-S, S′) mercury (II)(1) and bis (N-
(pyrrol-2-ylmethyl)-N-(2-phenylethyl) dithiocarbamato-S, S′) mercury (II)(2) were prepared …
(pyrrol-2-ylmethyl)-N-(2-phenylethyl) dithiocarbamato-S, S′) mercury (II)(2) were prepared …
DFT and TD-DFT studies of Mg-substitution in chlorophyll by Cr (II), Fe (II) and Ni (II)
R Bechaieb, ZB Lakhdar, H Gérard - Chemistry Africa, 2018 - Springer
Electronic contributions in electronic transitions and energetic data associated to the Mg-
substitution in chlorophyll by three transition metals: chrom (Cr 2+), iron (Fe 2+) and nickel …
substitution in chlorophyll by three transition metals: chrom (Cr 2+), iron (Fe 2+) and nickel …
Synthesis, spectroscopic characterization, X-Ray analysis, and DFT-HF calculations of 5-ethoxymethyl-8-hydroxyquinoline
H Bougharraf, R Benallal, M El Faydy… - Optical and Quantum …, 2016 - Springer
ethoxymethyl-8-hydroxyquinoline was synthesized and characterized using spectroscopic
methods (1 H, 13 C NMR, IR). The crystal structure determined at room temperature (295 K) …
methods (1 H, 13 C NMR, IR). The crystal structure determined at room temperature (295 K) …
DFT analysis on the reaction mechanism of Diels-Alder reaction between 2, 4-hexane-1-ol and maleic anhydride
Diels Alder reactions are the best method for synthesis of various important molecules. In
this work mechanism between maleic anhydride and 2, 4-hexadiene-1-ol has been …
this work mechanism between maleic anhydride and 2, 4-hexadiene-1-ol has been …
Non-linear optical properties of polystyrene and polyvinyl alcohol composites with 4-methoxy-1-naphthol
The analysis of the NLO properties of 4-methoxy-1-naphthol (4M1N) reveals that this
molecule has the value of polarizability tensor, α, more than 340% greater than that …
molecule has the value of polarizability tensor, α, more than 340% greater than that …
The Spectroscopic Investigation of 3-amino-2-pyrazine carboxylic acid and methyl-3-amino-2-pyrazine carboxylate–A Comparative Study
N Prabavathi, A Nilufer - J. Environ. Nanotechnol, 2014 - nanoient.org
Abstract The FTIR and FT-Raman spectra of 3-amino-2-pyrazinecarboxylicacid (APC) and
methyl-3-amino-2-pyrazinecarboxylate (MAPC) have been recorded in the region 4000-400 …
methyl-3-amino-2-pyrazinecarboxylate (MAPC) have been recorded in the region 4000-400 …
Structural, vibrational and electronic spectroscopic study of 6-hydroxycoumarin using experimental and theoretical methods
Understanding the photochemical behavior of structural isomers of hydroxycoumarin (HC)
having different properties of consequence in biological activities demand spectroscopic …
having different properties of consequence in biological activities demand spectroscopic …
Experimental and theoretical investigation of molecular structure and charge transfer within some transfer within some 8-hydroxyquinoline derivatives
H Bougharraf, R Benallal, M Elfaydy… - International journal of …, 2016 - hal.science
A serie of novel 8-hydroxyquinoline derivatives: 5-HHQ, 5-MHQ, 5-EHQ and 5-PHQ were
synthesized and characterized by means of IR, 1H and 13C NMR spectroscopic analysis …
synthesized and characterized by means of IR, 1H and 13C NMR spectroscopic analysis …
Solvent Effect on Electronic Transitions, Homo Lumo Analysis of 2, 6-Dichloro-3-Nitro Pyridine Under Hartee-Fock and Density Functional Theory
In the present work, the ultraviolet absorption spectrum of 2, 6-dichloro-3-nitro pyridine (2, 6,
3 DCNP) has been carried out experimentally (in water, n-hexane, ethanol, methanol and …
3 DCNP) has been carried out experimentally (in water, n-hexane, ethanol, methanol and …