| | 1 | Author
| R. Destro, F. Merati | Requires cookie* | | | Title
| Preliminary Results of a 20 K X-Ray Study of Citrinin  | | | | 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 (r\). A topological analysis of the charge density has been performed to characterize the intramolecular covalent and hydrogen bonds. tures, in the sequence: 293, 20, 240, and again 293 K. From the combined X-ray results of the two investiga-tions, the thermodynamic parameters for the proton transfer occurring in the crystals of citrinin have been derived [2]. Furthermore, it has been shown that it can be safely assumed that the 20 K X-ray structure of citrinin describes the pure p-quinonemethide form. In h16b 4a 018 Fig. 1. Atomic numbering scheme for citrinin. | | | |
Reference
| Z. Naturforsch. 48a, 99—104 (1993); received October 18 1991 | | | |
Published
| 1993 | | | |
Keywords
| Electrostatic properties, Charge density, Topological analysis, Very low temperature, Citrinin | | | |
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| default:Reihe_A/48/ZNA-1993-48a-0099.pdf | | | | Identifier
| ZNA-1993-48a-0099 | | | | Volume
| 48 | |
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