Investigation of Donor-Acceptance Connection in the Compounds of the Third Group Elements (Main Subgroup) in Approach of Natural Orbit Connection

Poleshchuk Oleg Khemovich, Rish G., Fateyev Aleksandr Vladimirovich

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The analysis of an electronic structure of the boron and aluminum halogenide complexes was carried out on the basis of the density functional theory. The parameters of NQR spectra calculated with use all electronic basic set compared with the experimental values. Is found out, that NQCC of the quadrupole atoms calculated on the base of the extended basic set is in an insignificant deviation from the experimental values. The bonding of an element - chlorine and element - ligand in complexes with use natural orbital bond was analyzed

( 6.88 MB ) ( 6.64 MB )

Issue: 6, 2004

Series of issue: Sciences

Rubric: Chemistry

Pages: 28 — 33

Downloads: 813