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Metal-Involving Bifurcated Halogen Bonding C-Br⋯η2(Cl-Pt). / Dabranskaya, Uladzislava; Ivanov, Daniil M.; Novikov, Alexander S.; Matveychuk, Yury V.; Bokach, Nadezhda A.; Kukushkin, Vadim Yu.

In: Crystal Growth and Design, Vol. 19, No. 2, 02.2019, p. 1364-1376.

Research output: Contribution to journal › Article › peer-review

Harvard

Dabranskaya, U, Ivanov, DM, Novikov, AS, Matveychuk, YV, Bokach, NA & Kukushkin, VY 2019, 'Metal-Involving Bifurcated Halogen Bonding C-Br⋯η2(Cl-Pt)', Crystal Growth and Design, vol. 19, no. 2, pp. 1364-1376. https://doi.org/10.1021/acs.cgd.8b01757

APA

Dabranskaya, U., Ivanov, D. M., Novikov, A. S., Matveychuk, Y. V., Bokach, N. A., & Kukushkin, V. Y. (2019). Metal-Involving Bifurcated Halogen Bonding C-Br⋯η2(Cl-Pt). Crystal Growth and Design, 19(2), 1364-1376. https://doi.org/10.1021/acs.cgd.8b01757

Vancouver

Dabranskaya U, Ivanov DM, Novikov AS, Matveychuk YV, Bokach NA, Kukushkin VY. Metal-Involving Bifurcated Halogen Bonding C-Br⋯η2(Cl-Pt). Crystal Growth and Design. 2019 Feb;19(2):1364-1376. https://doi.org/10.1021/acs.cgd.8b01757

Author

Dabranskaya, Uladzislava ; Ivanov, Daniil M. ; Novikov, Alexander S. ; Matveychuk, Yury V. ; Bokach, Nadezhda A. ; Kukushkin, Vadim Yu. / Metal-Involving Bifurcated Halogen Bonding C-Br⋯η2(Cl-Pt). In: Crystal Growth and Design. 2019 ; Vol. 19, No. 2. pp. 1364-1376.

BibTeX

@article{c8b2c27001c34404b388937429950631,
title = "Metal-Involving Bifurcated Halogen Bonding C-Br⋯η2(Cl-Pt)",
abstract = "The complexes trans-[PtCl2(NCNR2)2] (R2 = Me2 1, Et2 2, (CH2)4 3) were cocrystallized with CBr4 in CHCl3 (1 and 3) or in MeNO2 (2) forming adducts 1·CHCl3·CBr4, 2·2CBr4, and 3·2CBr4, respectively. In two out of three adducts, viz. 1·CHCl3·CBr4 and 2·2CBr4, unique Br3C-Br⋯η2(Cl-Pt) metal-involving bifurcated halogen bonding was detected, by single-crystal XRD, along with other halomethane-chloride interactions. Appropriate density functional theory calculations performed by two complementary methodologies, (i) single-point {"}quasi-solid state{"} calculations with topological analysis of the electron density distribution within the framework of Bader theory (QTAIM method) and (ii) Kohn-Sham calculations with periodic boundary conditions, confirmed the existence of the bifurcated interactions and their noncovalent nature. Estimated energies of these interactions vary from 1.1 to 4.7 kcal/mol.",
keywords = "ELECTRON-DENSITY PROPERTIES, ZETA BASIS-SETS, HYDROGEN-BOND, NONCOVALENT INTERACTIONS, SOLID-STATE, QUANTITATIVE-ANALYSIS, TOPOLOGICAL ANALYSIS, ORGANIC-MOLECULES, COMPLEXES, CRYSTALS",
author = "Uladzislava Dabranskaya and Ivanov, {Daniil M.} and Novikov, {Alexander S.} and Matveychuk, {Yury V.} and Bokach, {Nadezhda A.} and Kukushkin, {Vadim Yu}",
year = "2019",
month = feb,
doi = "10.1021/acs.cgd.8b01757",
language = "English",
volume = "19",
pages = "1364--1376",
journal = "Crystal Growth and Design",
issn = "1528-7483",
publisher = "American Chemical Society",
number = "2",

}

RIS

TY - JOUR

T1 - Metal-Involving Bifurcated Halogen Bonding C-Br⋯η2(Cl-Pt)

AU - Dabranskaya, Uladzislava

AU - Ivanov, Daniil M.

AU - Novikov, Alexander S.

AU - Matveychuk, Yury V.

AU - Bokach, Nadezhda A.

AU - Kukushkin, Vadim Yu

PY - 2019/2

Y1 - 2019/2

N2 - The complexes trans-[PtCl2(NCNR2)2] (R2 = Me2 1, Et2 2, (CH2)4 3) were cocrystallized with CBr4 in CHCl3 (1 and 3) or in MeNO2 (2) forming adducts 1·CHCl3·CBr4, 2·2CBr4, and 3·2CBr4, respectively. In two out of three adducts, viz. 1·CHCl3·CBr4 and 2·2CBr4, unique Br3C-Br⋯η2(Cl-Pt) metal-involving bifurcated halogen bonding was detected, by single-crystal XRD, along with other halomethane-chloride interactions. Appropriate density functional theory calculations performed by two complementary methodologies, (i) single-point "quasi-solid state" calculations with topological analysis of the electron density distribution within the framework of Bader theory (QTAIM method) and (ii) Kohn-Sham calculations with periodic boundary conditions, confirmed the existence of the bifurcated interactions and their noncovalent nature. Estimated energies of these interactions vary from 1.1 to 4.7 kcal/mol.

AB - The complexes trans-[PtCl2(NCNR2)2] (R2 = Me2 1, Et2 2, (CH2)4 3) were cocrystallized with CBr4 in CHCl3 (1 and 3) or in MeNO2 (2) forming adducts 1·CHCl3·CBr4, 2·2CBr4, and 3·2CBr4, respectively. In two out of three adducts, viz. 1·CHCl3·CBr4 and 2·2CBr4, unique Br3C-Br⋯η2(Cl-Pt) metal-involving bifurcated halogen bonding was detected, by single-crystal XRD, along with other halomethane-chloride interactions. Appropriate density functional theory calculations performed by two complementary methodologies, (i) single-point "quasi-solid state" calculations with topological analysis of the electron density distribution within the framework of Bader theory (QTAIM method) and (ii) Kohn-Sham calculations with periodic boundary conditions, confirmed the existence of the bifurcated interactions and their noncovalent nature. Estimated energies of these interactions vary from 1.1 to 4.7 kcal/mol.

KW - ELECTRON-DENSITY PROPERTIES

KW - ZETA BASIS-SETS

KW - HYDROGEN-BOND

KW - NONCOVALENT INTERACTIONS

KW - SOLID-STATE

KW - QUANTITATIVE-ANALYSIS

KW - TOPOLOGICAL ANALYSIS

KW - ORGANIC-MOLECULES

KW - COMPLEXES

KW - CRYSTALS

UR - http://www.scopus.com/inward/record.url?scp=85059624823&partnerID=8YFLogxK

UR - http://www.mendeley.com/research/metalinvolving-bifurcated-halogen-bonding-cbr%CE%B7-2-clpt

U2 - 10.1021/acs.cgd.8b01757

DO - 10.1021/acs.cgd.8b01757

M3 - Article

AN - SCOPUS:85059624823

VL - 19

SP - 1364

EP - 1376

JO - Crystal Growth and Design

JF - Crystal Growth and Design

SN - 1528-7483

IS - 2

ER -

ID: 37579878