6533b85efe1ef96bd12c0872
RESEARCH PRODUCT
Computational study of dimethyl- and trimethyl-tin(IV) complexes of porphyrin derivatives
Lorenzo PelleritoTiziana FioreDario DucaDario DucaGiampaolo BaroneGianfranco La MannaClaudia PelleritoRoberta Di StefanoMichelangelo Scopellitisubject
Pseudo-potential method computational studygeometryporphyrin derivativeOrganotin(IV)-porphyrin complexewaterAb initiochemistry.chemical_elementElementary chargeInorganic Chemistrychemistry.chemical_compoundmetal complexComputational chemistryMoleculeCarboxylateSemi-empirical methodenergy transferarticleGeneral ChemistryPorphyrinBond lengthtin derivativeMolecular geometrychemistrySettore CHIM/03 - Chimica Generale E Inorganicamolecular interactionprotoporphyrinmathematical analysiTinchemical analysidescription
The molecular geometry, energetics and electronic charge distribution of diorgano- and triorgano-tin(IV) complexes of [protoporphyrin-IX] and [meso-tetra(4-carboxyphenyl)porphine] derivatives were determined at semi-empirical and ab initio levels. To study the molecular details of the complexes, simpler molecule models were calculated by the ab initio pseudo-potential method. The molecular properties of these complexes are essentially independent of the presence of the peripheral tin atoms. Agreement was always found among the results of the different computational approaches, as well as between the theoretical and the experimental findings on the molecular geometry of the hypothesized complexes. Interaction modes between water and the organo-tin systems considered were affected strongly by the presence of peripheral tin atoms. Copyright © 2001 John Wiley & Sons, Ltd.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2001-07-01 |