Item
Ministerio de Ciencia e Innovación (Espanya)
Generalitat de Catalunya. Agència de Gestió d’Ajuts Universitaris i de Recerca Ministerio de EconomÃa y Competitividad (Espanya) |
|
Jiménez Halla, José Óscar Carlos
Matito i Gras, Eduard Solà i Puig, Miquel Braunschweig, Holger Hörl, Christian Krummenacher, Ivo Wahler, Johannes |
|
2015 | |
In this contribution, we have evaluated the (anti)aromatic character of thirty-four different borole compounds in their neutral and reduced states based on two aromaticity indices, namely nucleus-independent chemical shift (NICS) and multicenter indices (MCI), calculated at the PBE0/6-31+G(d,p) level of theory. Both indices corroborate the notion that neutral borole compounds are antiaromatic and become increasingly aromatic upon addition of electrons. Effects of the ring substituents on the degree of (anti) aromaticity are discussed together with differences in the two theoretical methods, which are on the one hand based on magnetic (NICS) and on the other hand based on electronic criteria (MCI) | |
application/pdf | |
http://hdl.handle.net/10256/11155 | |
eng | |
Royal Society of Chemistry (RSC) | |
info:eu-repo/semantics/altIdentifier/doi/10.1039/c4dt03445g info:eu-repo/semantics/altIdentifier/issn/1477-9226 info:eu-repo/semantics/altIdentifier/eissn/1477-9234 info:eu-repo/grantAgreement/MICINN//CTQ2011-23156/ES/AVANCES EN CATALISIS Y AROMATICIDAD/ AGAUR/2009-2014/2009 SGR-637 AGAUR/2014-2016/2014 SGR-931 info:eu-repo/grantAgreement/MINECO//CTQ2013-41236-ERC/ES/UNA NUEVA ESTRATEGIA EN DFT: FUNCIONALES HIBRIDOS ADAPTADOS A LA CORRELACION ELECTRONICA/ info:eu-repo/grantAgreement/EC/FP7/294240/EU/Development of new non-empirical DFT functionals./NEWDFTFUNCT |
|
Tots els drets reservats | |
Compostos heterocÃclics
Heterocyclic compounds Aromaticitat (QuÃmica) Aromaticity (Chemistry) |
|
A Theoretical Study of the Aromaticity in Neutral and Anionic Borole Compounds | |
info:eu-repo/semantics/article | |
DUGiDocs |