Ramón Bosque

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From the experimental polarizability values, alpha, of a large set of solvents containing 426 compounds with very different chemical characteristics, an additive model for the estimation of the polarizability is proposed. The derived average atomic polarizability of 10 elements, C, H, O, N, S, P, F, Cl, Br, and I, allows the calculation of the molecular(More)
A theoretical model, based in density functional theory with the B3LYP functional and the DZVP basis set from Salahub, has been applied for the calculation of the binding affinity and cation basicity between the 20 common amino acids and the monovalent cations Li+, Na+, K+, Cu+ and Ag+. These magnitudes have been calculated for every combination of the five(More)
The synthesis of P,P'-dimesityl-P,P'-diphenyldiphosphine and benzylmesitylphenylphosphine is described as well as the resolution of the latter ligand by means of homochiral organometallic complexes. The absolute configuration of the phosphine is assigned by NMR spectra, using the homochiral palladacycle as a reference point. The configuration has been(More)
The Abraham solute parameters are well-known factors for the quantitative description of solute/solvent interactions. A quantitative structure-property relationship (QSPR) is reported for the E, S, A, and B parameters of a large set of 457 solutes, of very different chemical nature. The proposed models, derived from multilinear regression analysis (MLRA)(More)
The quantitative structure-property relationship (QSPR) methodology is applied to estimate the binding affinity of lithium, sodium, potassium, copper, and silver cations to the 20 common amino acids. The proposed model, nonlinearly derived from computational neural networks (CNN), contains seven descriptors and was validated by an external prediction set.(More)
Twelve cyclometallated palladium(II) complexes containing primary aromatic amines [benzylamine (a), (R)-1-(1-naphthyl)ethylamine (b) and 2-phenylaniline (c)] as anionic bidentate (C,N)(-) ligands have been evaluated against a panel of human adenocarcinoma cell lines (A549 lung, MDA-MB231 and MCF7 breast, and the cisplatin resistant HCT116 colon). The(More)
The cytotoxic activity of two series of platinum(II) complexes containing the polyfunctional imines R(1)-CHN-R(2) [R(1)=phenyl or ferrocenyl unit and R(2)=(CH2)n-CH2-NMe2 where n=1 or 2) (1 and 2) or C6H4-2-SMe (3)] acting as a bidentate (N,N') (4-7) or terdentate [C(phenyl or ferrocenyl),N,N'](-) (8-10) or [C(ferrocenyl),N,S](-) ligand (11) in front of(More)
A quantitative structure-property relationship (QSPR) is developed to calculate the Lithium Cationic Basicity (LCB) of a large set of 229 compounds, of very different chemical nature. The proposed models derived from multiple linear regression analysis (MLRA) and computational neural networks (CNN) contain seven descriptors calculated solely from the(More)
Quantitative structure-property relationships (QSPR) on a large set of descriptors are developed for the 31P NMR chemical shifts of a large set of phosphines. The data set was composed of 291 primary, secondary, and tertiary phosphines, PH3-nRn, including substituents with different steric and electronic characteristics. Multiple linear regression and(More)
The synthesis and preliminary biological evaluation of neutral and cationic platinum derivatives of chiral 1-(1-naphthyl)ethylamine are reported, namely cycloplatinated neutral complexes [PtCl{(R or S)-NH(2)CH(CH(3))C(10)H(6)}(L)] [L = SOMe(2) ( 1-R or 1-S ), L = PPh(3) (2-R or 2-S), L = P(4-FC(6)H(4))(3) (3-R), L = P(CH(2))(3)N(3)(CH(2))(3) (4-R)],(More)