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Titolo:
Conformation and absolute configuration of 11,12-cyclopropyl retinal analogs - an RHF/DFT/CIS study
Autore:
Kampermann, H; Kolster, K; Buss, V;
Indirizzi:
Univ Duisburg Gesamthsch, Inst Theoret & Phys Chem, D-46047 Duisburg, Germany Univ Duisburg Gesamthsch Duisburg Germany D-46047 6047 Duisburg, Germany
Titolo Testata:
JOURNAL OF MOLECULAR MODELING
fascicolo: 5, volume: 7, anno: 2001,
pagine: 132 - 139
SICI:
1610-2940(2001)7:5<132:CAACO1>2.0.ZU;2-O
Fonte:
ISI
Lingua:
ENG
Soggetto:
BOVINE RHODOPSIN; C-12-C-13 BOND; CHROMOPHORE; SPECTRA; SENSE; TWIST;
Keywords:
retinal analogs; retinal; ab initio calculations; Gaussian/CIS;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Life Sciences
Physical, Chemical & Earth Sciences
Citazioni:
20
Recensione:
Indirizzi per estratti:
Indirizzo: Buss, V Univ Duisburg Gesamthsch, Inst Theoret & Phys Chem, D-46047 Duisburg, Germany Univ Duisburg Gesamthsch Duisburg Germany D-46047 sburg, Germany
Citazione:
H. Kampermann et al., "Conformation and absolute configuration of 11,12-cyclopropyl retinal analogs - an RHF/DFT/CIS study", J MOL MODEL, 7(5), 2001, pp. 132-139

Abstract

Ab initio RHF and DFT/B3LYP calculations at the 6-31G** level have been performed to study possible conformations of the cyclopropyl retinal Schiff base analog 3 of known absolute configuration. In both the free base and theprotonated form, the geometries are determined on the diene side by optimum conjugative interaction with the three-membered ring, on the triene side by repulsive interaction with the 9-methyl group. There are three low energy conformations, in which the seven-membered ring is either in a chair or in a twist-chair conformation. To decide between these alternatives, chiroptical parameters were calculated employing the GAUSSIAN/CIS routines and compared with the CD spectrum obtained by Nakanishi et al. Of the energy-minimized geometries only two fit the experimental data. In both, the dihedral angle C12-C13, which is indicative of the relative orientation of the two chromophores, is positive.

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Documento generato il 18/01/20 alle ore 21:37:17