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Titolo:
Theoretical study of structural properties, infrared spectra, and energetic properties of C4H4 isomers
Autore:
Jursic, BS;
Indirizzi:
Univ New Orleans, Dept Chem, New Orleans, LA 70148 USA Univ New Orleans New Orleans LA USA 70148 Chem, New Orleans, LA 70148 USA
Titolo Testata:
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
, volume: 507, anno: 2000,
pagine: 185 - 192
SICI:
0166-1280(20000724)507:<185:TSOSPI>2.0.ZU;2-B
Fonte:
ISI
Lingua:
ENG
Soggetto:
DENSITY-FUNCTIONAL THEORY; COMPLETE BASIS-SET; TETRA-TERT-BUTYLTETRAHEDRANE; BOND-DISSOCIATION ENERGIES; AB-INITIO METHODS; QUADRATIC CONFIGURATION-INTERACTION; SMALL RINGS; MODEL CHEMISTRY; IONIZATION-POTENTIALS; ELECTRON-AFFINITIES;
Keywords:
C4H4 isomers; aromaticity; cyclopropenyl ring; complete basis set; DFT; triafulvene; tetrahedrane;
Tipo documento:
Review
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
109
Recensione:
Indirizzi per estratti:
Indirizzo: Jursic, BS Univ New Orleans, Dept Chem, New Orleans, LA 70148 USA Univ NewOrleans New Orleans LA USA 70148 rleans, LA 70148 USA
Citazione:
B.S. Jursic, "Theoretical study of structural properties, infrared spectra, and energetic properties of C4H4 isomers", J MOL ST-TH, 507, 2000, pp. 185-192

Abstract

A high level of ab initio and several density functional theory studies were performed with the target being to elucidate structural, spectroscopic, and energetic properties of triafulvene, cyclobutadiene, and tetrahedrane as three C4H4 isomers. For triafulvene all of the experimental values are available, but for cyclobutadiene only the IR spectra is known, while for tetrahedrane none of these physical values have been estimated experimentally. An excellent agreement between the computed and the experimental values were obtained where data are available, which makes it confident that the computed data should be very accurate. New structural data, IR spectra, and enthalpies of formation for both cyclobutadiene and tetrahedrane are offered. (C) 2000 Elsevier Science B.V. All rights reserved.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 28/11/20 alle ore 04:34:49