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Experimental QTAIM Analysis of the Electron Density in TiB 2
Author(s) -
Terlan Bürgehan,
Akselrud Lev,
Baranov Alexey I.,
Borrmann Horst,
Grin Yuri
Publication year - 2013
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.201200524
Subject(s) - atoms in molecules , multipole expansion , electron density , density functional theory , boron , electron , topology (electrical circuits) , crystallography , chemistry , atomic physics , materials science , molecular physics , computational chemistry , physics , quantum mechanics , organic chemistry , combinatorics , mathematics
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.