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Abstract
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) Å, b = 9.304(4) Å and c = 6.912(4) Å. 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.
Published Online: 2010-7-28
Published in Print: 1997-3-1
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