Calorimetric study of aluminum bromide complexes with organic selenides

Smolentsev, A. V.; Gol'dshtein, I. P.; Gur'yanova, E. N.; Kataeva, L. M.; Kocheshkov, K. A.

doi:10.1007/bf00946449

Cited by 2 publications

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“…Absolute values of calculated complexation enthalpies are less than experimental data (Table S2 in Supporting Information). The latter ones are not numerous, − but relative H comp 298 values are quite reliable.…”

Section: Resultsmentioning

confidence: 98%

“…A large amount of experimental material was collected on the complexes of organoselenium compounds with different Lewis acids. − However only a little is known about the structures of these complexesX-ray data exist only for a few complexes of such type , as quite a few works were performed in a systematic way. The amount of thermodynamic data on complexation energy is also limited. − Detailed theoretical analysis of the complexes at the modern theoretical level had not yet been performed. This encouraged us to make a thorough study of the complexes of dimethylselenide (DMSe) with boron, aluminum, gallium and indium halides.…”

Section: Introductionmentioning

confidence: 99%

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The Nature of the Interaction of Dimethylselenide with IIIA Group Element Compounds

Madzhidov

Чмутова

2013

J. Phys. Chem. A

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The first systematic theoretical study of the nature of intermolecular bonding of dimethylselenide as donor and IIIA group element halides as acceptors was made with the help of the approach of Quantum Theory of Atoms in Molecules. Density Functional Theory with "old" Sapporo triple-ζ basis sets was used to calculate geometry, thermodynamics, and wave function of Me2Se···AX3 complexes. The analysis of the electron density distribution and the Laplacian of the electron density allowed us to reveal and explain the tendencies in the influence of the central atom (A = B, Al, Ga, In) and halogen (X = F, Cl, Br, I) on the nature of Se···A bonding. Significant changes in properties of the selenium lone pair upon complexation were described by means of the analysis of the Laplacian of the charge density. Charge transfer characteristics and the contributions to it from electron localization and delocalization were analyzed in terms of localization and delocalization indexes. Common features of the complexation and differences in the nature of bonding were revealed. Performed analysis evidenced that gallium and indium halide complexes can be attributed to charge transfer-driven complexes; aluminum halides complexes seem to be mainly of an electrostatic nature. The nature of bonding in different boron halides essentially varies; these complexes are stabilized mainly by covalent Se···B interaction. In all the complexes under study covalence of the Se···A interaction is rather high.

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Section: Resultsmentioning

confidence: 98%