In:
Zeitschrift für anorganische und allgemeine Chemie, Wiley, Vol. 639, No. 11 ( 2013-09), p. 2065-2070
Abstract:
Topological aspects of the experimental electron density in TiB 2 reconstructed on base of the multipole model are obtained from high‐resolution single‐crystal X‐ray diffraction data. The features of electron density are compared with quantum chemical calculations and analysed in terms of Quantum Theory of Atoms in Molecules for the interpretation of atomic interactions. In spite of some differences in the Laplacian, both experimental and calculated density confirmed two main bonding interactions. The B–B bond critical point suggests a shared‐type interaction with pronounced ellipticity in the boron layer, whereas B–Ti bond critical point reveals an interaction intermediate between shared and closed‐shell type. Both, theory and experiment indicate a non‐structured spherical topology in the penultimate shell of Ti. Integration of the electron density over the atomic basins reveals a charge transfer of 1.1 e (experiment) and 1.4 e (theory) from titanium to boron network, respectively.
Type of Medium:
Online Resource
ISSN:
0044-2313
,
1521-3749
DOI:
10.1002/zaac.v639.11
DOI:
10.1002/zaac.201200524
Language:
English
Publisher:
Wiley
Publication Date:
2013
detail.hit.zdb_id:
201094-X
detail.hit.zdb_id:
1481139-X
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