Coupled Cluster and Density Functional Theory Studies of the Vibrational Contribution to the Optical Rotation of (S)-Propylene Oxide.

In a previous study (Chemical Physics Letters2005, 401 ,385) we computed the optical rotatory dispersion of (S)-propylene oxide in gas phase and solution using the hierarchy of coupled cluster models CCS, CC2, CCSD, and CC3. Even for the highly correlated CC3 model combined with a flexible basis set...

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Publicado en:	Journal of the American Chemical Society Vol. 128; no. 3; pp. 976 - 983
Autores principales:	Jacob Kongsted, Thomas Bondo Pedersen, Lasse Jensen, Aage E. Hansen, Kurt V. Mikkeisen
Formato:	Artículo
Publicado:	American Chemical Society 1/25/2006
Materias:	Propylene oxide Density functionals Optical polarization Dispersion (Chemistry) Molecular rotation Biochemistry
Acceso en línea:	Ver este registro en EBSCOhost