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Titolo:
CONFORMATIONAL-ANALYSIS OF SOME SUBSTITUTED SILATRANYL-CARBOXYLIC ACIDS PRODUCED BY COMPUTATIONAL STUDY AND NMR-SPECTROSCOPY
Autore:
ZHANG XD; MAO SZ; SHEN LF; YE CH; ZHUO RX; LU ZR; WEBB GA;
Indirizzi:
CHINESE ACAD SCI,WUHAN INST PHYS,LAB MAGNET RESONANCE & ATOM & MOLEC PHYS,POB 71010 WUHAN 430071 PEOPLES R CHINA CHINESE ACAD SCI,WUHAN INST PHYS,LAB MAGNET RESONANCE & ATOM & MOLEC PHYS WUHAN 430071 PEOPLES R CHINA WUHAN UNIV,DEPT CHEM WUHAN 430072 PEOPLES R CHINA UNIV SURREY,DEPT CHEM GUILDFORD GU2 5XH SURREY ENGLAND
Titolo Testata:
Journal of molecular structure
fascicolo: 2-3, volume: 372, anno: 1995,
pagine: 249 - 256
SICI:
0022-2860(1995)372:2-3<249:COSSSA>2.0.ZU;2-B
Fonte:
ISI
Lingua:
ENG
Soggetto:
SI-29; SPECTRA; C-13; AM1;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
20
Recensione:
Indirizzi per estratti:
Citazione:
X.D. Zhang et al., "CONFORMATIONAL-ANALYSIS OF SOME SUBSTITUTED SILATRANYL-CARBOXYLIC ACIDS PRODUCED BY COMPUTATIONAL STUDY AND NMR-SPECTROSCOPY", Journal of molecular structure, 372(2-3), 1995, pp. 249-256

Abstract

The structures of four silatrane compounds, silatranyl-carboxylic acid and its derivatives (I, II, III, IV), are studied with molecular mechanics and NMR methods. The geometrical conformations of the moleculesare calculated using full geometry optimization methods with MM2 and CNDO/2. The conformations obtained are in agreement with results in the literature and with our X-ray and NMR experiments. However, there are some differences between the solid state, gas phase, and solution structures. The influence of the substituents (-COOH, -CH3, -CH=CH2, -CH3) is discussed. It has been found that substitution by the carboxyl group in the silatrane framework plays a more important role in influencing the transannular structure than does substitution in the equatorial position. The calculated and experimental results are presented anddiscussed in detail.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 09/07/20 alle ore 17:12:30