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

Uladzislava Dabranskaya, Daniil M. Ivanov, Alexander S. Novikov, Yury V. Matveychuk, Nadezhda A. Bokach, Vadim Yu Kukushkin

Research output

1 Citation (Scopus)

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.

Original languageEnglish
Pages (from-to)1364-1376
Number of pages13
JournalCrystal Growth and Design
Volume19
Issue number2
DOIs
Publication statusPublished - Feb 2019

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Halogens
halogens
Metals
adducts
metals
Electronic density of states
interactions
Density functional theory
density distribution
Chlorides
chlorides
Boundary conditions
Single crystals
methodology
boundary conditions
density functional theory
solid state
single crystals
energy

Scopus subject areas

  • Condensed Matter Physics
  • Chemistry(all)
  • Materials Science(all)

Cite this

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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 = "2",
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",
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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 -