6533b872fe1ef96bd12d2f81
RESEARCH PRODUCT
Current density maps, magnetizability, and nuclear magnetic shielding tensors of bis-heteropentalenes. III. Thieno-thiophene isomers
I. García CuestaPaolo LazzerettiA. Sánchez De MerásR. Soriano Jartı́nsubject
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 Biologydescription
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 flow of the π electrons causes strong magnetic anisotropy and a down-field chemical shift of the out-of-plane component of the proton shielding tensor in thieno-thiophenes. ‘Diatropicity matrices' for the series of bis-heteropentalenes formed by two fused five-membered heterocyclic systems with different heteroatoms ca...
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2005-03-20 |