Carbon-13 chemical shift tensors in polycyclic aromatic compounds. 5. Single-crystal study of acenaphthene

Journal Article · Wed Mar 01 04:00:00 EST 1995 · Journal of the American Chemical Society; (United States)

DOI:https://doi.org/10.1021/ja00113a023· OSTI ID:6563966

Iuliucci, R J; Facelli, J C; Alderman, D W; Grant, D M ^[1]

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1. Univ. of Utah, Salt Lake City, UT (United States)

The 36 experimentally observable [sup 13]C chemical shift tensors in the acenaphthene single crystal are determined with 2D chemical shift-chemical shift correlation spectroscopy. The chemical shift tensors of the two crystallographically unique molecules in the unit cell are measured with an accuracy of 0.52 ppm. A scalar measure of the rms distance between all of the pairs of tensors in the two molecules is 1.82 ppm, indicating that single-crystal NMR measurements clearly detect the differences between the chemical shift tensors in the two molecules. To rationalize these variations, ab initio calculations of the [sup 13]C chemical shift tensors and the derivatives of the various tensor components with respect to the molecular geometry parameters were carried out with the GIAO quantum mechanical method using the molecular structures from neutron diffraction. The calculated and experimental chemical shift tensors correlate within an rms distance of 4.99 ppm. Theoretical arguments are presented that indicate that the differences between the [sup 13]C chemical shift tensors of the two unique molecules likely originate in structural variations that tend to be smaller than those detected by diffraction techniques. 25 refs., 5 figs., 2 tabs.

• DOE Contract Number: FG02-86ER13510
• OSTI ID: 6563966
• Journal Information: Journal of the American Chemical Society; (United States), Journal Name: Journal of the American Chemical Society; (United States) Vol. 117:8; ISSN JACSAT; ISSN 0002-7863
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400102 -- Chemical & Spectral Procedures
400201* -- Chemical & Physicochemical Properties
ACENAPHTHENE
AROMATICS
CHEMICAL SHIFT
COMPILED DATA
CONDENSED AROMATICS
CRYSTALS
DATA
ELECTRONIC STRUCTURE
HYDROCARBONS
INFORMATION
MATHEMATICAL MODELS
MOLECULAR MODELS
MONOCRYSTALS
NMR SPECTRA
NUMERICAL DATA
ORGANIC COMPOUNDS
SPECTRA
TENSORS