Zobrazeno 1 - 8
of 8
pro vyhledávání: '"J. R. Cheeseman"'
Publikováno v:
The Journal of Physical Chemistry A. 105:5356-5371
We report calculations of the frequency-dependent electric dipole−magnetic dipole polarizability tensor, βαβ(ν), using ab initio density functional theory (DFT). Gauge invariant (including) atomic orbitals (GIAOs) are used to guarantee origin-i
Publikováno v:
The Journal of Physical Chemistry A. 101:6322-6333
Publikováno v:
Journal of natural products. 71(2)
We report the determination of the absolute configuration (AC) of the iridoid natural product oruwacin by comparison of the optical rotations, [alpha] D, of its two enantiomers, calculated using time-dependent density functional theory (TDDFT), to th
Publikováno v:
Journal of the American Chemical Society. 126(24)
The technique of time-dependent density functional theory (TDDFT) has very recently been applied to the calculation of both transparent spectral region optical rotations and electronic circular dichroism (CD). Here, we report the concerted applicatio
Autor:
Philip J. Stephens, Sigitas Stončius, Michael J. Frisch, J. R. Cheeseman, E. Butkus, David M. McCann
Publikováno v:
The Journal of organic chemistry. 69(6)
The concerted use of ab initio time-dependent density functional theory (TDDFT) calculations of transparent spectral region optical rotation and of circular dichroism has recently become practicable, permitting the concerted use of transparent spectr
Publikováno v:
Organic letters. 4(26)
[structure: see text] We report the first determinations of the absolute configurations (ACs) of chiral molecules using discrete frequency, transparent spectral region optical rotations calculated using density functional theory (DFT). The ACs of 2H-
Autor:
J. R. Cheeseman, Philip J. Stephens, K. B. Wiberg, Frank J. Devlin, C. Österle, Michael J. Frisch
Publikováno v:
The Journal of organic chemistry. 67(23)
The chiral monosubstituted derivatives of spiropentane, spiropentylcarboxylic acid methyl ester, 1, and spiropentyl acetate, 2, have been synthesized in optically active form. Configurational and conformational analysis of 1 and 2 has been carried ou
Publikováno v:
Journal of the American Chemical Society. 118:6327-6328