Experimental electron density study of 1,2,4-triazole at 15 K. A comparison with ab initio calculations

被引：27

作者：

Fuhrmann, P ^{[1
]}

Koritsanszky, T ^{[1
]}

Luger, P ^{[1
]}

机构：

[1] FREE UNIV BERLIN,INST KRISTALLOG,D-14195 BERLIN,GERMANY

来源：

ZEITSCHRIFT FUR KRISTALLOGRAPHIE | 1997年 / 212卷 / 03期

关键词：

D O I：

10.1524/zkri.1997.212.3.213

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

Topological properties and the Laplacian function of the electron density of 1,2,4-triazole have been determined from X-ray diffraction data collected at 15 K. 1,2,4-Triazole, C2H3N3, orthorhombic, space group Pbca, Z = 8, lattice parameters a = 9.717(4) Angstrom, b = 9.304(4) Angstrom and c = 6.912(4) Angstrom. The results are compared with those derived from ab initio-wavefunctions at the Hartree-Fock and MP2 level of theory. The different C-N bonds are analyzed in terms of bond topological parameters. The result reveals considerable aromaticity which seems to be enhanced by the strong hydrogen bonds.

引用

页码：213 / 220

页数：8

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