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Titolo:
An experimental and theoretical study of the basicity of tetra-tert-butyltetrahedrane
Autore:
Notario, R; Castano, O; Andres, JL; Elguero, J; Maier, G; Hermann, C;
Indirizzi:
CSIC, Inst Quim Fis Rocasolano, E-28006 Madrid, Spain CSIC Madrid Spain E-28006 nst Quim Fis Rocasolano, E-28006 Madrid, Spain CSIC, Inst Quim Med, E-28006 Madrid, Spain CSIC Madrid Spain E-28006CSIC, Inst Quim Med, E-28006 Madrid, Spain Univ Alcala de Henares, Dept Quim Fis, Alcala De Henares 28871, Spain UnivAlcala de Henares Alcala De Henares Spain 28871 enares 28871, Spain UNED, Edificio Vapor Univ, Tarrasa 0822, Spain UNED Tarrasa Spain 0822UNED, Edificio Vapor Univ, Tarrasa 0822, Spain Univ Giessen, Inst Organ Chem, Giessen, Germany Univ Giessen Giessen Germany Giessen, Inst Organ Chem, Giessen, Germany
Titolo Testata:
CHEMISTRY-A EUROPEAN JOURNAL
fascicolo: 2, volume: 7, anno: 2001,
pagine: 342 - 346
SICI:
0947-6539(20010119)7:2<342:AEATSO>2.0.ZU;2-Q
Fonte:
ISI
Lingua:
ENG
Soggetto:
MOLECULAR-ORBITAL METHODS; QUADRATIC CONFIGURATION-INTERACTION; SMALL RINGS; GAS-PHASE; BASIS-SETS; PROTON AFFINITIES; HYDROGEN-BONDS; MOLLER-PLESSET; TETRAHEDRANE; CYCLOBUTADIENE;
Keywords:
ab initio calculations; basicity; cyclobutadienes; strained molecules; superbases; tetrahedranes;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
65
Recensione:
Indirizzi per estratti:
Indirizzo: Notario, R CSIC, Inst Quim Fis Rocasolano, Serrano 119, E-28006 Madrid, Spain CSIC Serrano 119 Madrid Spain E-28006 9, E-28006 Madrid, Spain
Citazione:
R. Notario et al., "An experimental and theoretical study of the basicity of tetra-tert-butyltetrahedrane", CHEM-EUR J, 7(2), 2001, pp. 342-346

Abstract

The gas-phase basicity (GB) of tetra-tert-butyltetrahedrane (tBu(4)THD) was determined by FT-ICR mass spectrometry and comparison with reference compounds of known basicity. Its GB, 1035 +/- 10 kJmol(-1), makes tetra-tert-butyltetrahedrane one of the strongest bases reported so far. Ab initio calculations [B3LYP/6-31G(d) and B3LYP/6-311 + G(d,p)//6-31G(d)] have been carried out in order to compare the high experimental basicity of tBu(4)THD withthat estimated theoretically. Both B3LYP/6-31G(d) and QCISD(T) calculations were used to determine the reaction path which connects the initial tetrahedrane - ammonium complex with the final products, protonated cyclobutadiene (CBDH+) and ammonia.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 28/11/20 alle ore 00:59:15