0000000000202380

AUTHOR

R. Soriano Jartı́n

showing 3 related works from this author

Can aromaticity be connected with molecular polarizability? A theoretical study of benzene isomers and five-membered heterocyclic molecules

2004

Extended calculations of molecular electric dipole polarizability tensor, at Hartree-Fock and correlated level of accuracy (MP2, CCS, CC2, CCSD, and CCSD(T)) have been carried out to investigate whether aromaticity could be related to the electric dipole polarizability of planar ring systems. The calculations prove the exaltation of the average property of conjugated molecules, which is possibly due to their easily polarizable π-electron cloud. On the other hand, theoretical out-of-plane polarizability components are smaller in benzene than in any other C$_6$H$_6$ isomer. The aromatic stabilization energies of monosubstituted five-membered conjugated cyclic molecules increase in the same di…

General EngineeringAromaticityaromaticityfive-membered heterocyclic moleculesConjugated systemRing (chemistry)Polarizability tensorpolarizabilityComputer Science ApplicationsComputational Mathematicschemistry.chemical_compoundDipolechemistryPolarizabilityComputational chemistryPhysics::Atomic and Molecular ClustersMoleculePhysics::Atomic PhysicsPhysics::Chemical Physicsaromaticity; polarizability; five-membered heterocyclic molecules.Benzene
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Current density maps, magnetizability, and nuclear magnetic shielding tensors of bis-heteropentalenes. II. Furo-furan Isomers

2004

Magnetic susceptibility and nuclear magnetic shielding at the nuclei of bis-heteropentalenes formed by two furan units ([2,3-b], [3,2-b], [3,4-b], and [3,4-c] isomers) have been computed by several approximated techniques and a large Gaussian basis set to achieve near Hartree–Fock estimates. Ab initio models of the ring currents induced by a magnetic field normal to the molecular plane were obtained for the three isomeric systems of higher symmetry, showing that the π electrons give rise to intense diamagnetic circulation. The π currents are responsible for enhanced magnetic anisotropy and strong out-of-plane proton deshielding. The theoretical findings are used to build up a “diatropicity …

ProtonAb initioMagnetic Susceptibility ; Current Density ; Nuclear Screening ; Isomerism ; HF Calculations ; Ab Initio Calculations ; Magnetic Fields ; Magnetic Anisotropy ; Organic CompoundsGeneral Physics and AstronomyHF CalculationsMagnetic SusceptibilityMolecular physicsFuro-furan Isomers; Magnetizability and Nuclear Magnetic ShieldingFuro-furan IsomersIsomerismAb initio quantum chemistry methodsMagnetizability and Nuclear Magnetic ShieldingPhysical and Theoretical Chemistry:FÍSICA::Química física [UNESCO]Condensed matter physicsOrganic CompoundsChemistryNuclear ScreeningMagnetic susceptibilityMagnetic AnisotropyMagnetic fieldUNESCO::FÍSICA::Química físicaMagnetic anisotropyMagnetic FieldsElectromagnetic shieldingDiamagnetismCurrent DensityAb Initio Calculations
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Current density maps, magnetizability, and nuclear magnetic shielding tensors of bis-heteropentalenes. III. Thieno-thiophene isomers

2005

Near Hartree–Fock values of the magnetic susceptibility and nuclear magnetic shielding of bis-heteropentalenes consisting of two thiophene units ([2,3-b], [3,2-b], [3,4-b], and [3,4-c] isomers) have been estimated via computational schemes relying on continuous transformation of the origin of the current density within the coupled Hartree–Fock approximation and extended gaugeless Gaussian basis sets. The results are compared with those obtained via London gauge-including orbitals. Maps of streamlines and the modulus of the ring current density induced by a magnetic field normal to the molecular plane are reported for the three isomers of higher symmetry, showing that the intense diamagnetic…

Condensed matter physicsChemistryBiophysicsElectronCondensed Matter PhysicsMolecular physicsMagnetic susceptibilityCurrent density maps; magnetizability; nuclear magnetic shielding tensors; thieno-thiophene isomersMagnetic fieldchemistry.chemical_compoundMagnetic anisotropyElectromagnetic shieldingThiopheneDiamagnetismTensorPhysical and Theoretical ChemistryMolecular Biology
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