Search results for: V. Branchadell

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chapter

DFT Study of HFI in Halogen-Containing Gold, Silver and Copper Complexes

O. K. Poleshchuk, E. L. Shevchenko, V. Branchadell, A. Schulz, more

HFI/NQI 2004 > Investigations in Biology, Chemistry, and Medicine > 726-737

We have analyzed the nuclear quadrupole coupling constants in copper, silver and gold halides and related compounds an the basis of the calculations with use of pseudo-potentials. The geometrical parameters and NQR halogen quadrupole constants obtained by these calculations substantially corresponded to the data of microwave spectroscopy in the gas phase. The analysis of the quality of the calculations...

article

Quadrupole coupling constants and isomeric Mössbauer shifts for halogen-containing gold, platinum, niobium, tantalum and antimony compounds

O. K. Poleshchuk, V. Branchadell, R. A. Ritter, A. V. Fateev

Hyperfine Interactions > 2008 > 181 > 1-3 > 27-36

We have analyzed by means of Density functional theory calculations the nuclear quadrupole coupling constants of a range of gold, antimony, platinum, niobium and tantalum compounds. The geometrical parameters and halogen nuclear quadrupole coupling constants obtained by these calculations substantially corresponded to the data of microwave and nuclear quadrupole resonance spectroscopy. An analysis...

article

On the Bonding of First-Row Transition Metal Cations to Guanine and Adenine Nucleobases

M. Noguera, V. Branchadell, E. Constantino, R. Ríos-Font, more

The Journal of Physical Chemistry A > 2007 > 111 > 39 > 9823 - 9829

article

SO3 complexes with nitrogen containing ligands as the object of nuclear quadrupole interactions and density functional theory calculations

O.Kh. Poleshchuk, V. Branchadell, A.V. Fateev, A.C. Legon

Journal of Molecular Structure: THEOCHEM > 2006 > 761 > 1-3 > 195-201

We have analyzed by means of DFT calculations of nitrogen nuclear quadrupole coupling constants of a range of SO ₃ ⋯B complexes (n aπ type in Mulliken notation) formed between molecules SO ₃ and Lewis bases B. The geometrical parameters, the rotational constants and the nitrogen nuclear quadrupole coupling constants obtained by these calculations substantially agree with the data from...

article

HFI and DFT study of the bonding in complexes of halogen and interhalogen diatomics with Lewis base

O. Kh. Poleshchuk, V. Branchadell, B. Brycki, A.V. Fateev, more

Journal of Molecular Structure: THEOCHEM > 2006 > 760 > 1-3 > 175-182

We have analyzed by means of DFT calculations with use of the pseudo-potential the nuclear quadrupole coupling constants of a range of XY⋯B complexes (n aσ type in Mulliken notation) formed between diatomic interhalogen molecules XY and Lewis bases B. The geometrical parameters, rotational and halogen nuclear quadrupole coupling constants obtained by these calculations substantially corresponded to...

article

DFT Study of HFI in Halogen-Containing Gold, Silver and Copper Complexes

O. K. Poleshchuk, E. L. Shevchenko, V. Branchadell, A. Schulz, more

Hyperfine Interactions > 2004 > 159 > 1-4 > 293-304

article

Stereoselective synthesis of cyclobutyl α-aminocyclopropyl carboxylic acid derivatives

A.G. Moglioni, E. Garcı́a-Expósito, A. Alvarez-Larena, V. Branchadell, more

Tetrahedron: Asymmetry > 2000 > 11 > 24 > 4903-4914

The highly stereoselective cyclopropanation of chiral cyclobutyl dehydro amino acids, synthesized from (−)-α-pinene or (−)-verbenone, has been achieved by means of a 1,3-dipolar cycloaddition with diazomethane. The proximity of the double bond to the neighbouring stereogenic center of the cyclobutyl moiety is crucial to obtain cyclopropanes as single diastereomers whose configuration has been determined...

article

Atomic reference energies for density functional calculations

E.J. Baerends, V. Branchadell, M. Sodupe

Chemical Physics Letters > 1997 > 265 > 3-5 > 481-489

Atomic ground states are usually degenerate. It is demonstrated that the density functionals for the exchange-correlation energy that are commonly used are not invariant over the set of ground state densities. This leads to uncertainties of the order of 3 to 5 kcal/mol in the atomic ground state energy of second and third period main group elements and the first transition series. A much larger...

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