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Shielding Anisotropies of Acetylenic Carbons and Solution Molecular Dynamics of Ethynyltrimethylsilane as Studied by ¹³C Nuclear Spin Relaxation and Theoretical ab Initio Calculation

Title data

Gryff-Keller, Adam ; Ejchart, Andrzej ; Jackowski, Karol:
Shielding Anisotropies of Acetylenic Carbons and Solution Molecular Dynamics of Ethynyltrimethylsilane as Studied by ¹³C Nuclear Spin Relaxation and Theoretical ab Initio Calculation.
In: Journal of Magnetic Resonance, Series A. Vol. 111 (1994) Issue 2 . - pp. 186-190.
ISSN 1064-1858
DOI: https://doi.org/10.1006/jmra.1994.1245

Abstract in another language

The 13C longitudinal relaxation times and {1H}-13C NOE factors for ethynyltrimethylsilane, (CH3)3SiCCH, in CDCl3 solution at 302.8 K have been measured at four magnetic fields. The dipole-dipole relaxation mechanism dominates the relaxation of protonated carbons, though the shielding anisotropy mechanism contributes remarkably to the total relaxation rate of the acetylenic C-H carbon at B0 = 14.1 T. For the Si-bonded acetylenic carbon, the latter relaxation mechanism is the most important. Describing the molecular dynamics as the isotropic overall tumbling accompanied by the internal rotation of methyl groups, the relaxation data were analyzed to give diffusion constants for both types of motion and shielding anisotropy parameters for acetylenic carbons, The reliability of the above analysis has been confirmed by the theoretical ab initio calculation of shielding anisotropy parameters of carbon nuclei in ethynyltrimethylsilane.

Further data

Item Type: Article in a journal
Refereed: Yes
Institutions of the University: Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Former Professors > Chair Biopolymers - Univ.-Prof. Dr. Paul Rösch
Faculties
Faculties > Faculty of Biology, Chemistry and Earth Sciences
Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry
Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Former Professors
Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Chair Biochemistry with an Emphasis on Biophysical Chemistry
Result of work at the UBT: Yes
DDC Subjects: 500 Science > 540 Chemistry
500 Science > 570 Life sciences, biology
Date Deposited: 10 Jan 2019 10:46
Last Modified: 07 Jul 2022 06:50
URI: https://eref.uni-bayreuth.de/id/eprint/46849