3 Цитирования (Scopus)

Выдержка

Two annulated triazapentadiene systems, viz. 1,3,5,7,9-pentaazanona-1,3,6,8-tetraenate chloride complexes of Pt II, form CCl 4 solvates, containing the Cl 3 C-Cl···Cl-Pt halogen bonds. These halogen bonds are firstly reported type of Cl 3 C-Cl···Cl-M contacts. In the X-ray structures of two solvates different non-covalent interactions were detected and studied by DFT calculations and topological analysis of the electron density distribution within the framework of QTAIM method at the M06/DZP-DKH level of theory. Estimated energies of these supramolecular contacts vary from 0.6 to 2.4 kcal/mol.

Язык оригиналаанглийский
Страницы (с-по)9-17
Число страниц9
ЖурналZeitschrift fur Kristallographie - Crystalline Materials
Том234
Номер выпуска1
DOI
СостояниеОпубликовано - 1 янв 2019

Отпечаток

Electronic density of states
Halogens
Carbon Tetrachloride
carbon tetrachloride
Discrete Fourier transforms
halogens
halides
Metals
X rays
metals
density distribution
Chlorides
chlorides
x rays
interactions
energy

Предметные области Scopus

  • Материаловедение (все)
  • Физика конденсатов
  • Неорганическая химия

Цитировать

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title = "Tetrachloromethane as halogen bond donor toward metal-bound halides",
abstract = "Two annulated triazapentadiene systems, viz. 1,3,5,7,9-pentaazanona-1,3,6,8-tetraenate chloride complexes of Pt II, form CCl 4 solvates, containing the Cl 3 C-Cl···Cl-Pt halogen bonds. These halogen bonds are firstly reported type of Cl 3 C-Cl···Cl-M contacts. In the X-ray structures of two solvates different non-covalent interactions were detected and studied by DFT calculations and topological analysis of the electron density distribution within the framework of QTAIM method at the M06/DZP-DKH level of theory. Estimated energies of these supramolecular contacts vary from 0.6 to 2.4 kcal/mol.",
keywords = "DFT, QTAIM, halogen bonding, platinum(II) complexes, tetrachloromethane",
author = "Zelenkov, {Lev E.} and Ivanov, {Daniil M.} and Avdontceva, {Margarita S.} and S., {Novikov Alexander} and Bokach, {Nadezhda A.}",
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journal = "Zeitschrift fur Kristallographie - Crystalline Materials",
issn = "2194-4946",
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}

Tetrachloromethane as halogen bond donor toward metal-bound halides. / Zelenkov , Lev E. ; Ivanov , Daniil M. ; Avdontceva , Margarita S. ; S., Novikov Alexander; Bokach , Nadezhda A. .

В: Zeitschrift fur Kristallographie - Crystalline Materials, Том 234, № 1, 01.01.2019, стр. 9-17.

Результат исследований: Научные публикации в периодических изданияхстатья

TY - JOUR

T1 - Tetrachloromethane as halogen bond donor toward metal-bound halides

AU - Zelenkov , Lev E.

AU - Ivanov , Daniil M.

AU - Avdontceva , Margarita S.

AU - S., Novikov Alexander

AU - Bokach , Nadezhda A.

N1 - M1 - 0

PY - 2019/1/1

Y1 - 2019/1/1

N2 - Two annulated triazapentadiene systems, viz. 1,3,5,7,9-pentaazanona-1,3,6,8-tetraenate chloride complexes of Pt II, form CCl 4 solvates, containing the Cl 3 C-Cl···Cl-Pt halogen bonds. These halogen bonds are firstly reported type of Cl 3 C-Cl···Cl-M contacts. In the X-ray structures of two solvates different non-covalent interactions were detected and studied by DFT calculations and topological analysis of the electron density distribution within the framework of QTAIM method at the M06/DZP-DKH level of theory. Estimated energies of these supramolecular contacts vary from 0.6 to 2.4 kcal/mol.

AB - Two annulated triazapentadiene systems, viz. 1,3,5,7,9-pentaazanona-1,3,6,8-tetraenate chloride complexes of Pt II, form CCl 4 solvates, containing the Cl 3 C-Cl···Cl-Pt halogen bonds. These halogen bonds are firstly reported type of Cl 3 C-Cl···Cl-M contacts. In the X-ray structures of two solvates different non-covalent interactions were detected and studied by DFT calculations and topological analysis of the electron density distribution within the framework of QTAIM method at the M06/DZP-DKH level of theory. Estimated energies of these supramolecular contacts vary from 0.6 to 2.4 kcal/mol.

KW - DFT

KW - QTAIM

KW - halogen bonding

KW - platinum(II) complexes

KW - tetrachloromethane

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U2 - 10.1515/zkri-2018-2111

DO - 10.1515/zkri-2018-2111

M3 - Article

VL - 234

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JO - Zeitschrift fur Kristallographie - Crystalline Materials

JF - Zeitschrift fur Kristallographie - Crystalline Materials

SN - 2194-4946

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