Complexes of Bromine and Its Derivatives with Nitrogen-Containing Donors: A Quantum Chemical Study

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Structural and thermodynamic characteristics of molecular donor-acceptor complexes of BrCl, Br2, IBr with nitrogen-containing Lewis bases are computed by using quantum chemical method M06-2X/def2-TZVP in the gas phase, benzene and acetonitrile solutions in the framework of SMD model. It is shown that the polarity of the solvent significantly influences the structural features and stabilization of the complex with respect to the dissociation process. In case of BrCl complexes with all studied Lewis bases the three center four electron N–Br–Cl bond is realized in acetonitrile solution.

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A. Pomogaeva

Saint Petersburg State University

编辑信件的主要联系方式.
Email: a.y.timoshkin@spbu.ru
ORCID iD: 0000-0002-5131-4240
俄罗斯联邦, Saint Petersburg, 199034

A. Lisovenko

Saint Petersburg State University

Email: a.y.timoshkin@spbu.ru
ORCID iD: 0000-0001-7443-0124
俄罗斯联邦, Saint Petersburg, 199034

A. Timoshkin

Saint Petersburg State University

Email: a.y.timoshkin@spbu.ru
ORCID iD: 0000-0002-1932-6647
俄罗斯联邦, Saint Petersburg, 199034

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2. Fig. 1. Optimised geometries of donor-acceptor complexes: NEt3 - Br2 (a), NMe3 - Br2 (b), apy - Br2 (c), bpa - Br2 (d), Py - Br2 (e), bpe - Br2 (f), bipy - Br2 (g), pyz - Br2 (h), apy - Br2 (π) (i), Py - Br2 (π) (k), pyz - Br2 (π) (l), apy - Br2 (vdW) (m), Py - Br2 (vdW) (n), pyz - Br2 (vdW) (o). Inter-nuclear distances are given in Å, angles are given in degrees. The M06-2X/def2-TZVP level of theory has been used. Gas phase values are given in regular font, for benzene solution - in bold, for acetonitrile solution - in italics.

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3. Fig. 2. Dependence of E(2) on NCC for donor-acceptor bonds in σ- (white fill) and π-complexes (grey fill) in the gas phase. The line is an approximation by the exponential function y = 94452 ē7.729x, R² = 0.969. Level of theory M06-2X/def2-TZVP.

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4. Fig. 3. Dependence of the enthalpy of dissociation ΔdisH°298 on the value |V(r)|/G(r) calculated at the critical points of N-X bonds in the gas phase for σ-complexes (white fill) and π-complexes (grey fill). Linear approximation y = 99.018x - 74.924, R² = 0.964. Level of theory M06-2X/def2-TZVP.

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5. Fig. 4. Molecular orbitals of the BrCl-NEt3 complex: HOMO-7 in acetonitrile (a), HOMO-9 in the gas phase (b). Level of theory M06-2X/def2-TZVP.

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