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Titolo:
EFFECT OF SUBSTITUENTS IN THE RING ON THE STRUCTURE AND ELECTRON-DENSITY DISTRIBUTION IN BENZYL HALIDES
Autore:
DEMYANOV PI; MYSHAKIN EM; KRUTKO DP; PETROSYAN VS;
Indirizzi:
MOSCOW MV LOMONOSOV STATE UNIV,DEPT CHEM MOSCOW 119899 RUSSIA MOSCOW MV LOMONOSOV STATE UNIV,DEPT CHEM MOSCOW 119899 RUSSIA
Titolo Testata:
Russian chemical bulletin
fascicolo: 12, volume: 46, anno: 1997,
pagine: 1996 - 2005
SICI:
1066-5285(1997)46:12<1996:EOSITR>2.0.ZU;2-U
Fonte:
ISI
Lingua:
ENG
Soggetto:
AROMATIC SYSTEMS; SEMIEMPIRICAL METHODS; CHEMICAL-SHIFTS; GROUND-STATES; DERIVATIVES; PARAMETERS; MOLECULES; CHLORIDE; OPTIMIZATION; CONSTANTS;
Keywords:
BENZYL CHLORIDES; BENZYL BROMIDES; ELECTRONIC STRUCTURE; AB INITIO CALCULATIONS; SEMIEMPIRICAL CALCULATIONS; H-1 NMR; C-13 NMR;
Tipo documento:
Article
Natura:
Periodico
Citazioni:
55
Recensione:
Indirizzi per estratti:
Citazione:
P.I. Demyanov et al., "EFFECT OF SUBSTITUENTS IN THE RING ON THE STRUCTURE AND ELECTRON-DENSITY DISTRIBUTION IN BENZYL HALIDES", Russian chemical bulletin, 46(12), 1997, pp. 1996-2005

Abstract

The results of calculations for benzyl chlorides and benzyl bromides that contain substituents in the ring by different quantum-chemical methods are compared. The electron density on the benzyl carbon atom increases as the electron-withdrawing properties of substituents are enhanced due to the shift of the electron density from the benzyl halogen atom to the adjacent carbon atom. A topological analysis according to Bader confirmed the main reason for the change in the paramagnetic shielding of the benzyl C-13 nuclei. The results of calculations provide,for the first time, an explanation for the resonance upfield C-13 shift of this atom as the Hammett constant of a substituent increases in compounds of the series under consideration.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 08/08/20 alle ore 09:05:29