Detail of "2614-06-4"

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Fliplike Motion in the Thalidomide Dimer: Conformational Analysis of (R)-Thalidomide Using Vibrational Circular Dichroism Spectroscopy

All Rights Reserved. Fliplike Motion in the Thalidomide Dimer: Conformational Analysis of (R)-Thalidomide Using Vibrational Circular Dichroism Spectroscopy. Izumi, Hiroshi; Futamura, Shigeru; Tokita, Nakako; Hamada, Yoshiaki ( National Institute of Advanced Industrial Science and Technology (AIST), AIST Tsukuba West, Ibaraki 305-8569, Japan). 2614-06-4 is the cas registry number. This chemical is also mentioned in this article. Journal of Organic Chemistry, 72(1), 277-279 (English) 2007 American Chemical Society. CODEN: JOCEAH. ISSN: 0022-3263. DOCUMENT TYPE: Journal CA Section: 22 (Physical Organic Chemistry) Section cross-reference(s): 73 The dynamic fliplike motion in the (R)-thalidomide dimer has been reported for the first time. The vibrational CD (VCD) spectrum of (R)-thalidomide in DMSO-d6 indicates the characteristic nCO bands with opposite signs and reflects the structural property of the equatorial configuration of the phthalimide ring. On the other hand, the VCD spectrum of (R)-thalidomide in CDCl3 exhibits a different pattern of nCO bands and suggests the fliplike motion in dimer forms. This novel insight for the dimer forms would be helpful for the understanding of the structure-activity relationship for thalidomide. .

An improved method for density functional calculations of the frequency-dependent optical rotation

An improved method for density functional calculations of the frequency-dependent optical rotation. Grimme, Stefan; Furche, Filipp; Ahlrichs, Reinhart ( Organisch-Chemisches Institut, Universitat Munster, Munster D-48149, Germany). Chemical Physics Letters, 361(3,4), 321-328 (English) 2002 Elsevier Science B.V. CODEN: CHPLBC. ISSN: 0009-2614. DOCUMENT TYPE: Journal CA Section: 73 (Optical, Electron, and Mass Spectroscopy and Other Related Properties) Section cross-reference(s): 65 D. functional theory calcns. of the frequency-dependent optical rotation (OR) provide a simple and effective way to det. the abs. configuration of chiral mols. The authors report two major improvements of the method here. Firstly, the dipole velocity form of the OR is introduced. In contrast to the commonly employed dipole length form, the dipole velocity form is gauge-origin invariant in any basis set. The authors present a basis set convergence study which shows that basis sets of augmented double zeta quality yield sufficiently accurate results in most cases. The deviation between the length and velocity forms provides a convenient measure of the basis set error. Secondly, the authors extend the resoln. of the identity (RI) approxn.Several substances are used for example 2614-06-4 which is its cas registry number. to frequency-dependent OR calcns. 2614-06-4 are also occured in this study. Using the Coulomb norm and auxiliary basis sets optimized for ground-state calcns., the authors obtain RI errors that are negligible compared to errors due to the basis set and the d. functional. Total computation times are reduced by a up to a factor of 10, as is demonstrated for a benchmark set of eight different mols. ..