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Titolo:
PREDICTIONS OF TAUTOMERIC EQUILIBRIA IN 2-HYDROXYPYRIDINE AND PYRIDINE-2-THIOL - CORRELATION-EFFECTS AND POSSIBLE DISCREPANCIES WITH EXPERIMENT
Autore:
PARCHMENT OG; BURTON NA; HILLIER IH; VINCENT MA;
Indirizzi:
UNIV MANCHESTER,DEPT CHEM MANCHESTER M13 9PL LANCS ENGLAND UNIV MANCHESTER,MANCHESTER COMP CTR MANCHESTER M13 9PL LANCS ENGLAND
Titolo Testata:
Perkin transactions. 2
fascicolo: 5, , anno: 1993,
pagine: 861 - 863
SICI:
0300-9580(1993):5<861:POTEI2>2.0.ZU;2-Q
Fonte:
ISI
Lingua:
ENG
Soggetto:
GAUSSIAN BASIS FUNCTIONS; ATOMIC BASIS SETS; FIRST-ROW ATOMS; GAS-PHASE; MOLECULAR CALCULATIONS; ABINITIO; 2-PYRIDONE; ENERGIES; CONTRACTION;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Science Citation Index Expanded
Citazioni:
26
Recensione:
Indirizzi per estratti:
Citazione:
O.G. Parchment et al., "PREDICTIONS OF TAUTOMERIC EQUILIBRIA IN 2-HYDROXYPYRIDINE AND PYRIDINE-2-THIOL - CORRELATION-EFFECTS AND POSSIBLE DISCREPANCIES WITH EXPERIMENT", Perkin transactions. 2, (5), 1993, pp. 861-863

Abstract

Calculations of the free energy differences between the tautomer pairs, 2-hydroxypyridine/2-pyridone, and pyridine-2-thiol/pyridine-2-thione, are reported using large (TZV2P) basis sets and electron correlation at the QCISD(T) level. For the hydroxy/oxo system the predicted energy difference (2.9 kJ mol-1) is the same as the experimental value (2.9 +/- 0.5 kJ mol-1). For the thiol/thione system, the predicted energydifference (15.2 kJ mol-1) is somewhat larger than the experimental value (9.9 +/- 0.5 kJ mol-1). The importance of correlation energy contributions beyond second order is highlighted.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 04/12/20 alle ore 06:51:32