Research output: Contribution to journal › Article › peer-review
Structure-Directing Weak Interactions with 1,4-Diiodotetrafluorobenzene Convert One-Dimensional Arrays of [MII(acac)2] Species into Three-Dimensional Networks. / Rozhkov, Anton V.; Novikov, Alexander S.; Ivanov, Daniil M.; Bolotin, Dmitrii S.; Bokach, Nadezhda A.; Kukushkin, Vadim Yu.
In: Crystal Growth and Design, Vol. 18, No. 6, 06.2018, p. 3626–3636.Research output: Contribution to journal › Article › peer-review
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TY - JOUR
T1 - Structure-Directing Weak Interactions with 1,4-Diiodotetrafluorobenzene Convert One-Dimensional Arrays of [MII(acac)2] Species into Three-Dimensional Networks
AU - Rozhkov, Anton V.
AU - Novikov, Alexander S.
AU - Ivanov, Daniil M.
AU - Bolotin, Dmitrii S.
AU - Bokach, Nadezhda A.
AU - Kukushkin, Vadim Yu.
PY - 2018/6
Y1 - 2018/6
N2 - The complexes [M II(acac) 2] (M = Cu 1, Pd 2, Pt 3; Hacac = acetylacetone) and 1,4-diiodotetrafluorobenzene (FIB) were cocrystallized in CHCl 3-MeOH solutions to form adducts (1-3)·FIB, whose structures were studied by X-ray diffraction. The association leads to unification of the three structures, thus demonstrating the potential of the isostructural Cu/Pd/Pt exchange for construction of supramolecular systems involving [M II(acac) 2] complexes. In the crystal structures of (1-3)·FIB, the intermolecular bifurcated halogen bonding I···μ 2-(O,O) and noncovalent interactions M···C were identified and then studied by density functional theory calculations and topological analysis of the electron density distribution within the framework of the QTAIM method at the M06/DZP-DKH level of theory. Apart from these unconventional interactions, two types of classic hydrogen bonding, viz. the C-H···I-C and C-H···F-C contacts between Me groups and halogen atoms of FIB, were detected. Collectively all these noncovalent structure-directing interactions provide conversion of one-dimensional arrays of the [M II(acac) 2] species into three-dimensional networks.
AB - The complexes [M II(acac) 2] (M = Cu 1, Pd 2, Pt 3; Hacac = acetylacetone) and 1,4-diiodotetrafluorobenzene (FIB) were cocrystallized in CHCl 3-MeOH solutions to form adducts (1-3)·FIB, whose structures were studied by X-ray diffraction. The association leads to unification of the three structures, thus demonstrating the potential of the isostructural Cu/Pd/Pt exchange for construction of supramolecular systems involving [M II(acac) 2] complexes. In the crystal structures of (1-3)·FIB, the intermolecular bifurcated halogen bonding I···μ 2-(O,O) and noncovalent interactions M···C were identified and then studied by density functional theory calculations and topological analysis of the electron density distribution within the framework of the QTAIM method at the M06/DZP-DKH level of theory. Apart from these unconventional interactions, two types of classic hydrogen bonding, viz. the C-H···I-C and C-H···F-C contacts between Me groups and halogen atoms of FIB, were detected. Collectively all these noncovalent structure-directing interactions provide conversion of one-dimensional arrays of the [M II(acac) 2] species into three-dimensional networks.
KW - CENTER-DOT-NITRO
KW - COORDINATION-COMPLEXES
KW - CRYSTAL-STRUCTURE
KW - HALOGEN BONDS
KW - HYDROGEN-BONDS
KW - INTERMOLECULAR INTERACTIONS
KW - METAL ACETYLACETONATE COMPLEXES
KW - PI STACKING INTERACTIONS
KW - REDOX FLOW BATTERIES
KW - ZETA BASIS-SETS
UR - http://www.scopus.com/inward/record.url?scp=85047395437&partnerID=8YFLogxK
UR - http://www.mendeley.com/research/structuredirecting-weak-interactions-14diiodotetrafluorobenzene-convert-onedimensional-arrays-miiaca
U2 - 10.1021/acs.cgd.8b00408
DO - 10.1021/acs.cgd.8b00408
M3 - Article
VL - 18
SP - 3626
EP - 3636
JO - Crystal Growth and Design
JF - Crystal Growth and Design
SN - 1528-7483
IS - 6
ER -
ID: 33236452