Isaac Vidal Daza

Isaac Vidal Daza
University of Granada | UGR · Centro de Servicios de Informática y Redes de Comunicaciones

PhD

About

21
Publications
1,939
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Introduction
Isaac Vidal Daza currently works at the Centro de Servicios de Informática y Redes de Comunicaciones, University of Granada. Isaac does research in Organic Chemistry, Physical Chemistry and Theoretical Chemistry. Their most recent publication is 'Evidence of a long C-C attractive interaction in cerussite mineral: QTAIM and ELF analyses'.
Additional affiliations
June 2002 - present
University of Granada
Position
  • PhD

Publications

Publications (21)
Article
Muscovite (Ms) and phlogopite (Phl) belong to the 2:1 dioctahedral and trioctahedral layer silicates, respectively, and are the end members of Ms-Phl series minerals. This series was studied in the 2M1 polytype and modeled by the substitution of three Mg²⁺ cations in the Phl octahedral sites by two Al³⁺ and one vacancy, increasing the substitution...
Article
Cerussite, an orthorhombic lead carbonate mineral, has a structure and physical properties that cannot be understood merely in terms of ionic anion-cation interactions. The nature of the chemical bonding in cerussite is analyzed by means of the quantum theory of atoms in molecules (QTAIM) and the analysis of the electron localization function (ELF)...
Article
Full-text available
The crystal-growth features of cerussite and hydrocerussite formed by two different chemical reactions are studied. With respect to the former, acid-vapour oxidation and latter carbonation of metallic lead produced a nanocrystalline precipitate for the lead carbonates. In the latter, cerussite and hydrocerusite are precipitated after mixing two mot...
Article
Full-text available
For a better understanding of the versatile behaviour of adenine as a ligand, a series of 10 ternary copper(ii) complexes with deaza-adenine ligands [7-azaindole (1,6,7-trideaza-adenine, H7azain), 4-azabenzimidazole (1,6-dideaza-adenine, H4abim), 5-azabenzimidazole (3,6-dideaza-adenine, H5abim), and 7-deaza-adenine (H7deaA)] have been synthesised a...
Article
Full-text available
Conventional reactions of the new multidentate ligand 7-amine-1,2,4-triazolo[1,5-a]pyrimidine (7atp, 1) with copper(II) salts lead to four novel multidimensional coordination complexes [Cu(7atp)(mal)(H(2)O)(2)]·H(2)O (2), [Cu(2)(μ-7atp)(4)(H(2)O)(2)](ClO(4))(4)·3H(2)O (3), {[Cu(7atp)(2)(μ-ox)]·3H(2)O}(n) (4) and {[Cu(7atp)(2)(μ-suc)]·2H(2)O}(n) (5)...
Article
Full-text available
Silver(I) coordination complexes with the versatile and biomimetic ligands 1,2,4-triazolo[1,5-a]pyrimidine (tp), 5,7-dimethyl-1,2,4-triazolo[1,5-a]pyrimidine (dmtp) and 7-amine-1,2,4-triazolo[1,5-a]pyrimidine (7atp) all feature dinuclear [Ag(2)(μ-tp)(2)](2+) building units (where tp is a triazolopyrimidine derivative), which are the preferred motif...
Article
Tesis Univ. Granada. Departamento de Química Orgánica. Leída el 18 de junio de 2008
Article
Full-text available
A theoretical study of the complexes formed by systems with electron-deficient and electron-excessive carbon atoms was carried out using DFT and ab initio methods up to the CCSD(T)/aug-cc-pVTZ computational level. Stable complexes with interaction energies between -6.0 and -22.8 kJ mol(-1) were obtained that correspond to weak C...C interactions. T...
Conference Paper
Full-text available
Hasta la publicación de los trabajos del profesor Bader [1], la interpretación más habitual del enlace químico se basaba fundamentalmente en el estudio de OM, adoleciendo de una conexión clara y directa con magnitudes experimentales. Desde este punto de vista, es más razonable usar una teoría del enlace que esté fundamentada en magnitudes que en úl...
Article
Topological analyses of the electron density using the quantum theory of atoms in molecules (QTAIM) and electron localization function (ELF) have been carried out, at the B3LYP/DGVZVP and MP2/DGVZVP theoretical levels, on different 1,3-metalladiyne cyclic compounds [Cp2M(CCR)]2, (M = Ti, Zr; R = F, CH3, H, SiH3). The QTAIM results indicate the pres...
Article
The main characteristics of the so-called “agostic bonding” in titanium complexes were computationally investigated in terms of diverse analyses, including the quantum theory of atoms in molecules (QTAIM) and the electron localization function (ELF). Computations on a set of titanium-based molecular models that were presumably able to present α- an...
Article
Ab initio and DFT calculations have been performed on a series of organometallic compounds, according to the formula MCH(n), where M = K, Ca, Sc, Ti, V, Cr, or Mn and n = 1-3. Various theoretical methods are compared, the B3LYP level yielding the same agreement with the experimental geometries available as the correlated MP2 and CISD methods, with...