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Titolo:
MODELING THE BACTERIAL PHOTOSYNTHETIC REACTION-CENTER - 1 - MAGNESIUMPARAMETERS FOR THE SEMIEMPIRICAL AM1 METHOD DEVELOPED USING A GENETICALGORITHM
Autore:
HUTTER MC; REIMERS JR; HUSH NS;
Indirizzi:
UNIV SYDNEY,SCH CHEM SYDNEY NSW 2006 AUSTRALIA UNIV SYDNEY,SCH CHEM SYDNEY NSW 2006 AUSTRALIA UNIV SYDNEY,DEPT BIOCHEM SYDNEY NSW 2006 AUSTRALIA
Titolo Testata:
JOURNAL OF PHYSICAL CHEMISTRY B
fascicolo: 41, volume: 102, anno: 1998,
pagine: 8080 - 8090
SICI:
1089-5647(1998)102:41<8080:MTBPR->2.0.ZU;2-R
Fonte:
ISI
Lingua:
ENG
Soggetto:
RHODOBACTER-SPHAEROIDES; GROUND-STATES; OPTIMIZATION; MOLECULES; EXTENSION; GEOMETRY; SPECTRA; MNDO;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
49
Recensione:
Indirizzi per estratti:
Citazione:
M.C. Hutter et al., "MODELING THE BACTERIAL PHOTOSYNTHETIC REACTION-CENTER - 1 - MAGNESIUMPARAMETERS FOR THE SEMIEMPIRICAL AM1 METHOD DEVELOPED USING A GENETICALGORITHM", JOURNAL OF PHYSICAL CHEMISTRY B, 102(41), 1998, pp. 8080-8090

Abstract

Magnesium parameters for use with the semiempirical AM1 method are developed using a specially designed genetic algorithm. Parametrization priorities included development of a robust parametrization capable ofdescribing a wide range of properties in diverse chemical environments, with emphasis on structural features of biologically relevant systems, e.g., chlorophylls. Specifically, the test data set included a selection of the heats of formation, geometric properties, dipole moment,and ionization energies evaluated for 32 compounds including halides,oxides, hypervalent compounds, organometallics, and porphyrins. In addition, calculated properties for an additional 27 molecules are used as an independent test on the quality of the parametrization obtained. Reference data are taken from eitherexperiment or previous ab initio calculations or evaluated using ab initio or density functional theory. For comparison, analogous results for all 59 molecules are obtained using the semiempirical PM3 and MNDO/d methods. Both AM1 and MNDO/d are found to be robust and widely applicable for magnesium compounds while the applicability of PM3 appears significantly restricted. MNDO/d appears the method of choice for ionization potentials and heats of formation while, reflecting our parametrization priorities, AM1 appears the method of choice for geometrical properties, especially those of magnesium porphyrins.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 02/12/20 alle ore 15:30:29