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Titolo:
STABILIZATION OF TETRAHEDRANE BY FLUORINATION
Autore:
SUDLOW K; WOOLF AA;
Indirizzi:
UNIV W ENGLAND,FAC SCI APPL BRISTOL BS16 1QY AVON ENGLAND UNIV W ENGLAND,FAC SCI APPL BRISTOL BS16 1QY AVON ENGLAND
Titolo Testata:
Journal of fluorine chemistry
fascicolo: 1, volume: 71, anno: 1995,
pagine: 31 - 37
SICI:
0022-1139(1995)71:1<31:SOTBF>2.0.ZU;2-Y
Fonte:
ISI
Lingua:
ENG
Soggetto:
ISOMERIZATION; CHEMISTRY; ENERGIES; HALIDES;
Keywords:
STABILIZATION; TETRAHEDRANE; FLUORINATION; SEMIEMPIRICAL CALCULATIONS; AB INITIO CALCULATIONS;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Science Citation Index Expanded
Citazioni:
19
Recensione:
Indirizzi per estratti:
Citazione:
K. Sudlow e A.A. Woolf, "STABILIZATION OF TETRAHEDRANE BY FLUORINATION", Journal of fluorine chemistry, 71(1), 1995, pp. 31-37

Abstract

The reliability of semi-empirical calculations on tetrahedranes vis-a-vis ab initio ones has been assessed prior to semiempirical calculations on the geometries and enthalpies of F-, CF3- and CF(CF3)(2)-substituted tetrahedranes. The tetrahedral skeleton expands on fluorine substitution and slight distortions successively lower the symmetry from T-d to C-3v to C-2v and back again. A much larger expansion occurs witha tetrahedral boron skeleton. Substitution with CF3 leaves the skeleton intact. This is reflected in the much greater strain energies for fluorine than for CF3 substitution. The enthalpy increments for F substitution are smaller than Benson's unstrained increment, whereas the CF3 ones are close to the unstrained value. A single CF3 substituent produces a greater enthalpy stabilisation than the four t-butyl groups inthe only known tetrahedrane. A thermodynamically feasible route to a fluorinated tetrahedrane by halogen elimination from bicyclobutanes isexamined.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 28/11/20 alle ore 00:08:52