TY - JOUR

T1 - Supramolecular polymers derived from the Pt II and Pd II schiff base complexes via C(sp 2 )–H … Hal hydrogen bonding

T2 - Combined experimental and theoretical study

AU - Tskhovrebov, Alexander G.

AU - Novikov, Alexander S.

AU - Odintsova, Olga V.

AU - Mikhaylov, Vladimir N.

AU - Sorokoumov, Viktor N.

AU - Serebryanskaya, Tatiyana V.

AU - Starova, Galina L.

PY - 2019/4/15

Y1 - 2019/4/15

N2 - A synthesis of the Pd II and Pt II N,N-diaryldiazabutadiene complexes and their self-assembly into infinite 1-dimensional chains in the solid state via rare C (sp 2 )–H … Hal hydrogen bonding is reported. All the new compounds were characterized using elemental analyses (C, H, N), ESI-MS, IR, 1 H and 13 C NMR techniques and X-ray diffraction analysis. The nature and energies of intermolecular non-covalent interactions, which are responsible for the supramolecular polymerization, were studied theoretically using DFT calculations and topological analysis of the electron density distribution within the formalism of Bader's theory (QTAIM method). While chloro-complexes, which feature a relatively stronger C (sp 2 )–H … Hal hydrogen bonding, form supramolecular polymers, the iodo-derivative does not self-assemble into 1-D chains due to the dominance of other crystal packing forces over the potential H⋯I contacts. Thus, the C (sp 2 )–H … Hal HB can dictate a packing preference in the solid state and serve as a useful tool for supramolecular engineers.

AB - A synthesis of the Pd II and Pt II N,N-diaryldiazabutadiene complexes and their self-assembly into infinite 1-dimensional chains in the solid state via rare C (sp 2 )–H … Hal hydrogen bonding is reported. All the new compounds were characterized using elemental analyses (C, H, N), ESI-MS, IR, 1 H and 13 C NMR techniques and X-ray diffraction analysis. The nature and energies of intermolecular non-covalent interactions, which are responsible for the supramolecular polymerization, were studied theoretically using DFT calculations and topological analysis of the electron density distribution within the formalism of Bader's theory (QTAIM method). While chloro-complexes, which feature a relatively stronger C (sp 2 )–H … Hal hydrogen bonding, form supramolecular polymers, the iodo-derivative does not self-assemble into 1-D chains due to the dominance of other crystal packing forces over the potential H⋯I contacts. Thus, the C (sp 2 )–H … Hal HB can dictate a packing preference in the solid state and serve as a useful tool for supramolecular engineers.

KW - Hydrogen bond

KW - Non-covalent interactions

KW - Palladium

KW - Platinum

KW - Schiff-base complexes

KW - Supramolecular polymers

KW - VAN

KW - VOLUMES

KW - CH

KW - MECHANISMS

KW - IDENTIFICATION

KW - ENERGIES

UR - http://www.scopus.com/inward/record.url?scp=85062266886&partnerID=8YFLogxK

U2 - 10.1016/j.jorganchem.2019.01.023

DO - 10.1016/j.jorganchem.2019.01.023

M3 - Article

AN - SCOPUS:85062266886

VL - 886

SP - 71

EP - 75

JO - Journal of Organometallic Chemistry

JF - Journal of Organometallic Chemistry

SN - 0022-328X

ER -