PRELIMINARY-RESULTS OF A 20 K X-RAY STUDY OF CITRININ

被引：14

作者：

DESTRO, R ^{[1
]}

MERATI, F ^{[1
]}

机构：

[1] UNIV MILAN, CTR CNR, I-20133 MILAN, ITALY

来源：

ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES | 1993年 / 48卷 / 1-2期

关键词：

ELECTROSTATIC PROPERTIES; CHARGE DENSITY; TOPOLOGICAL ANALYSIS; VERY LOW TEMPERATURE; CITRININ;

D O I：

10.1515/zna-1993-1-223

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 (eta). A topological analysis of the charge density has been performed to characterize the intramolecular covalent and hydrogen bonds.

引用

页码：99 / 104

页数：6

共 13 条

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