Preliminary Results of a 20 K X-Ray Study of Citrinin
Open Access
- 1 February 1993
- journal article
- Published by Walter de Gruyter GmbH in Zeitschrift für Naturforschung A
- Vol. 48 (1-2) , 99-104
- https://doi.org/10.1515/zna-1993-1-223
Abstract
A total of about 37 000 diffracted intensities has been measured at 20 K for a spherical single crystal of citrinin. Using a multipole formalism to interpret the X-ray data, maps of the charge density and of its Laplacian, as well as for the electrostatic potential have been derived. A value of 7(2) D has been obtained for the magnitude of the molecular dipole moment. A study of the electric field gradient (EFG) at the nuclei has yielded the atomic quadrupole coupling constants (QCC) and asymmetry parameters (η). A topological analysis of the charge density has been performed to characterize the intramolecular covalent and hydrogen bonds.Keywords
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