Search
Now showing items 1-10 of 891
Thermoanalytical, spectroscopic and DFT studies of heavy trivalent lanthanides and yttrium(III) with Oxamate as Ligand
(2017-07-01)
Solid-state LnL3·nH2O complexes, where Ln stands for trivalent lanthanides (Tb to Lu) or yttrium(III) and L is oxamate (NH2COCO2-), have been synthesized. The characterization of the complexes was performed by using elemental ...
Experimental and DFT Study on the Compounds [PdCl2L2] (L=4-methylpyrazole, 4-iodopyrazole)
(Slovensko Kemijsko Drustvo, 2015-01-01)
Theoretical molecular structures of the complexes [PdCl2(HmPz)(2)] (1) and [PdCl2(HIPz)(2)] (2) (HmPz = 4-methylpyrazole; HIPz = 4-iodopyrazole) were studied using B3LYP/DFT method. The new complex 2 and the complex 1 were ...
The chemical reactivity of some terpenes investigated by alumina catalyzed epoxidation with hydrogen peroxide and by DFT calculations
(Elsevier Science BvAmsterdamHolanda, 2006)
A new experimental and theoretical investigation on the structures of aminoethyl phosphonic acid in aqueous medium based on the vibrational spectra and DFT calculations
(Elsevier, 2013-03)
A new study on the structural and vibrational properties of the aminoethylphosphonic acid was performed in aqueous solution phase by using the self-consistent reaction field (SCRF) method. We have studied and characterized ...
High reactivity of nitric oxide with peroxo groups on BaO particles. DFT calculations
(Elsevier, 2013-04-01)
The reactivity of the NO molecule with peroxo groups (O2/2-) present on Ba6O6 particles are studied using the density functional theory (DFT). Bulk-like and hexagonal structures were considered. The surface peroxo groups ...
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 ...
Molecular structures and vibrational frequencies for [PdX2(tdmPz)] (X = Cl-, SCN-): A DFT study
(Elsevier B.V., 2009-03-17)
Theoretical molecular structures of the complexes [PdCl2(tdmPz)] (1) and [Pd(SCN)(2)(tdmPz)] (2) (tdmPz = 1-thiocarbamoyl-3,5-dimethylpyrazole) were investigated using B3LYP/DFT method. The new complexes were prepared and ...
Experimental and DFT Study on the Compounds [PdCl<inf>2</inf>L<inf>2</inf>] (L = 4-methylpyrazole, 4-iodopyrazole)
(2015-01-01)
Theoretical molecular structures of the complexes [PdCl<inf>2</inf>(HmPz)<inf>2</inf>] (1) and [PdCl<inf>2</inf>(HIPz)<inf>2</inf>](2) (HmPz = 4-methylpyrazole; HIPz = 4-iodopyrazole) were studied using B3LYP/DFT method. ...
Correlation Between Experimental and DFT/GIAO Computed 13C NMR Chemical Shifts. A Theoretical Study on Pentacyclic Terpenoids (fernenes)
(Elsevier Science, 2010-08)
The 13C chemical shifts of 15 pentacyclic terpenoids (fernenes) are compared to predicted 13C NMR chemical shifts obtained via empirically scaled GIAO shieldings. We report that accurate (rms error approx. 1.5 ppm) predictions ...