Reverse Sandwich Structures from Interplay between Lone Pair-π-Hole Atom-Directed C···d z 2 [M] and Halogen Bond Interactions

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Reverse Sandwich Structures from Interplay between Lone Pair-π-Hole Atom-Directed C···d _{z
²}[M] and Halogen Bond Interactions. / Baykov, Sergey V.; Filimonov, Sergey I.; Rozhkov, Anton V.; Novikov, Alexander S.; Ananyev, Ivan V.; Ivanov, Daniil M.; Kukushkin, Vadim Yu.

в: Crystal Growth and Design, Том 20, № 2, 05.02.2020, стр. 995-1008.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

BibTeX

@article{8843954d803f44449e1d7e408d53ff82,

title = "Reverse Sandwich Structures from Interplay between Lone Pair-π-Hole Atom-Directed C···d z 2 [M] and Halogen Bond Interactions",

abstract = "4-Bromo- A nd 4-iodo-5-nitrophthalonitriles (BNPN and INPN, respectively) were cocrystallized with the metal acetylacetonates [M(acac)2] (M = Pd (1), Pt (2)) to give the three adducts 1·2BNPN, 2·2BNPN, and 1·2INPN, exhibiting reverse arene sandwich solid-state structures. The inspection of the XRD data for the adducts revealed new types of (lone pair)[M]···{\"I}-hole noncovalent interactions, namely atom-directed C···dz2 [M] noncovalent contacts. In addition, C-X···(O,O) (X = I, Br) bifurcated halogen bonds (XBs) along with some other types of short contacts were recognized. The XRD experiments were supported by Hirshfeld surface analysis and DFT calculations: I.e., topological analysis of the electron density distribution within the framework of the QTAIM method at the ωB97XD/DZP-DKH level of theory. Estimated energies of all studied noncovalent contacts vary from 0.6 to 3.8 kcal/mol.",

keywords = "Ions, Surface analysis, topology, DFT calculation, Hirshfeld surfaces, Metal acetylacetonates, Non-covalent contacts, non-covalent interactions, Short contacts, Solid-state structures, TOPOLOGICAL ANALYSIS, X ray diffraction, EXPONENT BASIS-SETS, MOLECULAR-STRUCTURE, CRYSTAL-STRUCTURE, COMPLEXES, NONCOVALENT INTERACTIONS, DENSITY FUNCTIONALS, X-RAY, COMPACT EFFECTIVE POTENTIALS, ZETA BASIS-SETS, EFFICIENT",

author = "Baykov, {Sergey V.} and Filimonov, {Sergey I.} and Rozhkov, {Anton V.} and Novikov, {Alexander S.} and Ananyev, {Ivan V.} and Ivanov, {Daniil M.} and Kukushkin, {Vadim Yu}",

note = "Publisher Copyright: Copyright {\textcopyright} 2019 American Chemical Society.",

year = "2020",

month = feb,

day = "5",

doi = "10.1021/acs.cgd.9b01334",

language = "English",

volume = "20",

pages = "995--1008",

journal = "Crystal Growth and Design",

issn = "1528-7483",

publisher = "American Chemical Society",

number = "2",

}

RIS

TY - JOUR

T1 - Reverse Sandwich Structures from Interplay between Lone Pair-π-Hole Atom-Directed C···d z 2 [M] and Halogen Bond Interactions

AU - Baykov, Sergey V.

AU - Filimonov, Sergey I.

AU - Rozhkov, Anton V.

AU - Novikov, Alexander S.

AU - Ananyev, Ivan V.

AU - Ivanov, Daniil M.

AU - Kukushkin, Vadim Yu

PY - 2020/2/5

Y1 - 2020/2/5

N2 - 4-Bromo- A nd 4-iodo-5-nitrophthalonitriles (BNPN and INPN, respectively) were cocrystallized with the metal acetylacetonates [M(acac)2] (M = Pd (1), Pt (2)) to give the three adducts 1·2BNPN, 2·2BNPN, and 1·2INPN, exhibiting reverse arene sandwich solid-state structures. The inspection of the XRD data for the adducts revealed new types of (lone pair)[M]···Ï-hole noncovalent interactions, namely atom-directed C···dz2 [M] noncovalent contacts. In addition, C-X···(O,O) (X = I, Br) bifurcated halogen bonds (XBs) along with some other types of short contacts were recognized. The XRD experiments were supported by Hirshfeld surface analysis and DFT calculations: I.e., topological analysis of the electron density distribution within the framework of the QTAIM method at the ωB97XD/DZP-DKH level of theory. Estimated energies of all studied noncovalent contacts vary from 0.6 to 3.8 kcal/mol.

AB - 4-Bromo- A nd 4-iodo-5-nitrophthalonitriles (BNPN and INPN, respectively) were cocrystallized with the metal acetylacetonates [M(acac)2] (M = Pd (1), Pt (2)) to give the three adducts 1·2BNPN, 2·2BNPN, and 1·2INPN, exhibiting reverse arene sandwich solid-state structures. The inspection of the XRD data for the adducts revealed new types of (lone pair)[M]···Ï-hole noncovalent interactions, namely atom-directed C···dz2 [M] noncovalent contacts. In addition, C-X···(O,O) (X = I, Br) bifurcated halogen bonds (XBs) along with some other types of short contacts were recognized. The XRD experiments were supported by Hirshfeld surface analysis and DFT calculations: I.e., topological analysis of the electron density distribution within the framework of the QTAIM method at the ωB97XD/DZP-DKH level of theory. Estimated energies of all studied noncovalent contacts vary from 0.6 to 3.8 kcal/mol.

KW - Ions

KW - Surface analysis

KW - topology

KW - DFT calculation

KW - Hirshfeld surfaces

KW - Metal acetylacetonates

KW - Non-covalent contacts

KW - non-covalent interactions

KW - Short contacts

KW - Solid-state structures

KW - TOPOLOGICAL ANALYSIS

KW - X ray diffraction

KW - EXPONENT BASIS-SETS

KW - MOLECULAR-STRUCTURE

KW - CRYSTAL-STRUCTURE

KW - COMPLEXES

KW - NONCOVALENT INTERACTIONS

KW - DENSITY FUNCTIONALS

KW - X-RAY

KW - COMPACT EFFECTIVE POTENTIALS

KW - ZETA BASIS-SETS

KW - EFFICIENT

UR - http://www.scopus.com/inward/record.url?scp=85078679489&partnerID=8YFLogxK

UR - http://www.mendeley.com/catalogue/reverse-sandwich-structures-interplay-between-lone-pair%CF%80hole-atomdirected-cd-z-2-m-halogen-bond-in

U2 - 10.1021/acs.cgd.9b01334

DO - 10.1021/acs.cgd.9b01334

M3 - Article

AN - SCOPUS:85078679489

VL - 20

SP - 995

EP - 1008

JO - Crystal Growth and Design

JF - Crystal Growth and Design

SN - 1528-7483

IS - 2

ER -

ID: 51282370