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In search for an optimal methodology to calculate the valence electron affinities of temporary anions
(Royal Society of Chemistry, 2009-08)
Recently, we have proposed an approach for finding the valence anion ground state, based on the stabilization exerted by a polar solvent; the methodology used standard DFT methods and relatively inexpensive basis sets and ...
A structural and vibrational study of dehydrofukinone combining FTIR, FTRaman, UV–visible and NMR spectroscopies with DFT calculations
(Elsevier Science, 2013-06)
The vibrational and electronic properties of 4b,5b-eremophil-7(11)9-dien-8-one, also known as dehydrofukinone (DHF), have been investigated by using experimental FT-IR, FT-Raman, NMR and UV spectra techniques and density ...
Quantum chemistry simulation of the electronic properties in [Au(NH3)(2)]NO3 and [Au(NCH)(2)][AuCl4] extended unsupported complexes
(Taylor & Francis, 2020)
The understanding of closed-shell interactions has become of tremendous relevance in the ever-growing field of supramolecular chemistry. Here, we present a theoretical study in which we characterised the intermolecular ...
DFT study of adsorption and diffusion of atomic hydrogen on metal surfaces
(Elsevier Science, 2017-10)
An extensive study of adsorption and diffusion of hydrogen atoms on (100) surfaces of fcc Au, Cu, Ag and Pt was performed by means of DFT calculations. Bulk properties of those metals were calculated and compared with ...
New NMR investigation of [RuF 5 NO] 2− anion
(Elsevier Science Sa, 2018-05)
The 15N shift value is the main distinctive parameter to distinguish linear than angular MNO in transition metal nitrosyls by NMR spectroscopy. To get insight into the spectroscopic properties of a simple ruthenium-nitrosyl ...
Betanidin p KaPrediction Using DFT Methods
(American Chemical Society, 2020-06)
Betalains can be used in food, drugs, and cosmetic industries and have shown their bioactive potential. These properties are strongly influenced by pH and other physicochemical conditions. The pKa values for the polyprotic ...
DFT calculations of structure and vibrational properties of 2,2,2-trichloroethylacetate, CH3CO2CH2CCl3
(Elsevier, 2013-12)
The molecular structure and conformational properties of 2,2,2-trichloroethylacetate, CH3CO2CH2CCl3, were determined by ab initio (MP2) and DFT quantum chemical calculations at different levels of theory. The theoretical ...
Combined (13)C NMR and DFT/GIAO studies of the polyketides Aurasperone A and Fonsecinone A
(Wiley-Blackwell, 2008-11-05)
Structural characterization by NMR spectroscopy and DFT calculations was performed for two dimeric naptho-gamma-pyrones, the polyketides Aurasperone A and Fonsecinone A. Experimental data ((13)C NMR chemical shifts and ...
Combined (13)C NMR and DFT/GIAO studies of the polyketides Aurasperone A and Fonsecinone A
(Wiley-Blackwell, 2008-11-05)
Structural characterization by NMR spectroscopy and DFT calculations was performed for two dimeric naptho-gamma-pyrones, the polyketides Aurasperone A and Fonsecinone A. Experimental data ((13)C NMR chemical shifts and ...