hrcak mascot   Srce   HID

Pregledni rad

Ab Initio Calculations and Mechanistic Analyses of Optical Activity of Organic Molecules with Extended Chromophores

Thomas D. Bouman ; Department of Chemistry, Southern ILlinois University, Edwardsvile, Illinois 62026, USA
Aage E. Hansen ; Department of Physical Chemistry, H. C. 0rsted Institute, University of Copenhagen, DK-2100 Copenhagen 0, Denmark

Puni tekst: engleski, pdf (8 MB) str. 227-243 preuzimanja: 66* citiraj
APA 6th Edition
Bouman, T.D. i Hansen, A.E. (1989). Ab Initio Calculations and Mechanistic Analyses of Optical Activity of Organic Molecules with Extended Chromophores. Croatica Chemica Acta, 62 (2A), 227-243. Preuzeto s https://hrcak.srce.hr/175395
MLA 8th Edition
Bouman, Thomas D. i Aage E. Hansen. "Ab Initio Calculations and Mechanistic Analyses of Optical Activity of Organic Molecules with Extended Chromophores." Croatica Chemica Acta, vol. 62, br. 2A, 1989, str. 227-243. https://hrcak.srce.hr/175395. Citirano 29.09.2020.
Chicago 17th Edition
Bouman, Thomas D. i Aage E. Hansen. "Ab Initio Calculations and Mechanistic Analyses of Optical Activity of Organic Molecules with Extended Chromophores." Croatica Chemica Acta 62, br. 2A (1989): 227-243. https://hrcak.srce.hr/175395
Harvard
Bouman, T.D., i Hansen, A.E. (1989). 'Ab Initio Calculations and Mechanistic Analyses of Optical Activity of Organic Molecules with Extended Chromophores', Croatica Chemica Acta, 62(2A), str. 227-243. Preuzeto s: https://hrcak.srce.hr/175395 (Datum pristupa: 29.09.2020.)
Vancouver
Bouman TD, Hansen AE. Ab Initio Calculations and Mechanistic Analyses of Optical Activity of Organic Molecules with Extended Chromophores. Croatica Chemica Acta [Internet]. 1989 [pristupljeno 29.09.2020.];62(2A):227-243. Dostupno na: https://hrcak.srce.hr/175395
IEEE
T.D. Bouman i A.E. Hansen, "Ab Initio Calculations and Mechanistic Analyses of Optical Activity of Organic Molecules with Extended Chromophores", Croatica Chemica Acta, vol.62, br. 2A, str. 227-243, 1989. [Online]. Dostupno na: https://hrcak.srce.hr/175395. [Citirano: 29.09.2020.]

Sažetak
Molecular orbital calculation of electronic transition energies
and oscillator and rotatory strengths in the random phase approximation (RPA) is reviewed, and it is outlined how the three
mechanisms contained in Kirkwood's theory of optical rotatory
power and other features of the excitations may be extracted
from such calculations. The method is applied to the chiroptical
properties of cis,trans-(1,3)-cyclooctadiene and bicyclo[2.2.1Jhept-
5-en-2-one, both of which contain an extended chromophoric
system. The results for the diene support Sandstrom's assignment
of P helicity to the (-)-enantiomer despite the prediction of
simple Diene Rule, and structural and spectral similarities to
(-)-trans-cyclooctene are strong. The enone calculations confirm
the model assumptions about the predominance of a ,u-m rotatory
strength mechanism whereas the analysis of the bond eontributions
and of the transition moment direction differs significantly
from the assumptions governing the chirality rule of
Schippers and Dekkers and other models.

Hrčak ID: 175395

URI
https://hrcak.srce.hr/175395

Posjeta: 131 *