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A theoretical study on the gas phase reactions of the anions NbO3-, NbO5-, and NbO2(0H)(2)(-) with H2O and O-2
(Amer Chemical Soc, 2004-12-09)
The potential energy surfaces at the singlet (s) and the triplet (t) electronic states associated with the gas-phase ion/molecule reactions of NbO3-, NbO5-, and NbO2(OH)(2)(-) with H2O and O-2 have been investigated by ...
A theoretical study on the gas phase reactions of the anions NbO3-, NbO5-, and NbO2(0H)(2)(-) with H2O and O-2
(Amer Chemical Soc, 2004-12-09)
The potential energy surfaces at the singlet (s) and the triplet (t) electronic states associated with the gas-phase ion/molecule reactions of NbO3-, NbO5-, and NbO2(OH)(2)(-) with H2O and O-2 have been investigated by ...
Stereoelectronic interactions and molecular properties: An NBO-based study of uracil
(American Chemical Society, 2003-07)
The contributions of stereoelectronic interactions to several molecular properties are used to analyze the propagation of information between different parts of the uracil molecule with a method that is based on the natural ...
Ab-initio and DFT calculations on molecular structure, NBO, HOMO-LUMO study and a new vibrational analysis of 4-(Dimethylamino) Benzaldehyde
(Elsevier, 2015-02)
The experimental and theoretical study on the molecular structure and a new vibrational analysis of 4-(Dimethylamino) Benzaldehyde (DMABA) is presented. The IR and Raman spectra were recorded in solid state. Optimized ...
Ab-initio and DFT calculationd on molecular structure, NBO, HOMO-LUMO study and a new vibrational analysis of 4-(dimethylamino) benzaldehyde
(Pergamon-Elsevier Science Ltd, 2015-01)
The experimental and theoretical study on the molecular structure and a new vibrational analysis of 4-(Dimethylamino) Benzaldehyde (DMABA) is presented. The IR and Raman spectra were recorded in solid state. Optimized ...
Quantum chemical studies on molecular structure, spectroscopic (IR, Raman, UV-Vis), NBO and HOMO-LUMO analysis of 1-benzyl-3-(2-furoyl) thiourea
(Elsevier, 2015-03-09)
Vibrational and electronic spectra for 1-benzyl-3-(2-furoyl) thiourea were calculated by using density functional method (B3LYP) with different basis sets. The complete assignment of all vibrational modes was performed on ...
Theoretical study on the molecular structure and vibrational properties, NBO and HOMO-LUMO analysis of the POX3 (X=F, Cl, Br, I) series of molecules
(Elsevier, 2015-01)
The fourth member of the series of compounds of the type POX3 with X= I was synthesized and characterized by infrared spectroscopy. The geometrical parameters and vibrational properties of POX3 (X=F, Cl, Br, I) molecules ...
Synthesis, conformational studies and NBO analysis of (4-chloro-3,5-dimethyl-1H-pyrazol- 1-yl)(p-tolyl)methanone
(Elsevier Science, 2019-09)
The title compound (3) was obtained by cyclocondensation of 4-methylbenzohydrazide (2) with 3-chloropentane-2,4-dione (1) in dry ethanol in presence of acetic acid and recrystallization from ethanol. The molecular and ...