Catalogo Articoli (Spogli Riviste)

OPAC HELP

Titolo:
HYDROGEN-BONDING EFFECTS, ELECTROSTATIC POTENTIAL, AND THE ANTITUMOR-ACTIVITY OF FLAVONE ACETIC-ACID AND RELATED-COMPOUNDS .1. AB-INITIO STUDIES ON THE FIRST STABLE CONFORMATIONS
Autore:
FANG JY; THOMSON C;
Indirizzi:
UNIV ST ANDREWS,DEPT CHEM,NFCR PROJECT ST ANDREWS KY16 9ST FIFE SCOTLAND
Titolo Testata:
International journal of quantum chemistry
fascicolo: 5, volume: 54, anno: 1995,
pagine: 313 - 324
SICI:
0020-7608(1995)54:5<313:HEEPAT>2.0.ZU;2-V
Fonte:
ISI
Lingua:
ENG
Soggetto:
MOLECULAR-ORBITAL METHODS; VALENCE BASIS-SETS; 2ND-ROW ELEMENTS; NSC-347512; TUMORS; AGENT; MICE;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
28
Recensione:
Indirizzi per estratti:
Citazione:
J.Y. Fang e C. Thomson, "HYDROGEN-BONDING EFFECTS, ELECTROSTATIC POTENTIAL, AND THE ANTITUMOR-ACTIVITY OF FLAVONE ACETIC-ACID AND RELATED-COMPOUNDS .1. AB-INITIO STUDIES ON THE FIRST STABLE CONFORMATIONS", International journal of quantum chemistry, 54(5), 1995, pp. 313-324

Abstract

Ab initio investigations have been carried out to account for the antitumor activity of flavone acetic acid (FAA) and related compounds. The hydrogen-bonding conformation was chosen for all the compounds and obtained through a restricted geometry optimization with the 3-21G basis set. Three key regions in the molecular electrostatic potential isosurfaces [V(r) similar to -0.015 au] are found to be involved in the activity. Region 1 is the mast important. Its existence implies the activity and its size determines the strength of the activity. Region 2 isanother factor which can change the strength of the activity. Region 3 corresponds to the hydrogen-bonding effects which have been analyzedin detail, but its role is still not clear. Finally, basis-set effects on the molecular electrostatic potential have been briefly discussed. (C) 1995 John Wiley and Sons, Inc.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 28/11/20 alle ore 21:33:14