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scopus(6)
Generalized polansky index as an aromaticity measure in polycyclic aromatic hydrocarbons
Conference ObjectAbstract: In this work, the ideas of molecular quantum similarity are used to generalize the Polansky similariPalabras claves:Aromaticity, NOEL, Polansky, Quantum SimilarityAutores:Bultinck P., Fias S., Gallegos A., Ponec R., Ramón Carbö-D̈orca, Van Damme S.Fuentes:scopusGeometric and electronic similarities between transition structures for electrocyclizations and sigmatropic hydrogen shifts
ArticleAbstract: This paper reports new theoretical evidence that supports previous proposals concerning the similariPalabras claves:Molecular similarity, Multicenter bonding, Pericyclic reactions, Transition statesAutores:Bultinck P., Ponec R., Ramón Carbö-D̈orca, Tantillo D., Van Damme S.Fuentes:scopusElectron delocalization and aromaticity in linear polyacenes: Atoms in molecules multicenter delocalization index
ArticleAbstract: Molecular aromaticity in the linear polyacenes is investigated using an atoms in molecules based sixPalabras claves:Autores:Bultinck P., Ponec R., Popelier P.L.A., Rafat M., Ramón Carbö-D̈orca, Van Gheluwe B.Fuentes:scopusMolecular basis of linear free energy relationships. The nature of inductive effect in aliphatic series
ArticleAbstract: The nature of inductive substituent effect on the acidity of aliphatic carboxylic acids was analyzedPalabras claves:Autores:Gironés X., Ponec R., Ramón Carbö-D̈orcaFuentes:scopusQuantum similarity approach to LFER: Substituent and solvent effects on the acidities of carboxylic acids
ArticleAbstract: Quantum similarity measures were used to estimate dissociation constants for acid-base equilibria. IPalabras claves:Acid dissociation constant, Atomic shell approximation, LFER, Molecular quantum similarity measures, Promolecular densitiesAutores:Amat L., Ponec R., Ramón Carbö-D̈orcaFuentes:scopusStructure-property relationships and momentum space quantities: Hammett σ-constants
ArticleAbstract: Correlations are established between Hammett a constants and momentum-space expectation values (<p2>Palabras claves:Autores:Allan N.L., Amat L., Cooper D.L., Ponec R., Ramón Carbö-D̈orcaFuentes:scopus