(Isocyano group)⋯lone pair interactions involving coordinated isocyanides: experimental, theoretical and CSD studies

Результат исследований: Научные публикации в периодических изданияхстатья

Выдержка

Inspection of the X-ray structure of the newly prepared trans-[PdCl(CNXyl)ADC] (ADC = XylNH–[C with combining low line][double bond, length as m-dash]N–[5-iodo-2,6-dimethylpyrimidin-4-yl]) complex made it possible to identify for the first time the π-hole interaction involving the nitrogen atom of a coordinated isocyano group with a lone pair. Processing of available CSD data and results of DFT calculations revealed the possibility of two different sites for π-hole interaction involving isocyanides, i.e. both isocyano carbon and nitrogen centers are capable of acting as the π-hole donor toward lone pairs.
Язык оригиналаанглийский
Число страниц7
ЖурналCrystEngComm
DOI
СостояниеЭлектронная публикация перед печатью - 16 янв 2020

Отпечаток

Cyanides
Nitrogen
Bond length
Discrete Fourier transforms
Carbon
Inspection
interactions
X rays
Atoms
nitrogen atoms
inspection
Processing
nitrogen
carbon
x rays

Предметные области Scopus

  • Химия (все)

Ключевые слова

  • Isocyano group
  • noncovalent interactions
  • Metal complexes

Цитировать

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title = "(Isocyano group)⋯lone pair interactions involving coordinated isocyanides: experimental, theoretical and CSD studies",
abstract = "Inspection of the X-ray structure of the newly prepared trans-[PdCl(CNXyl)ADC] (ADC = XylNH–[C with combining low line][double bond, length as m-dash]N–[5-iodo-2,6-dimethylpyrimidin-4-yl]) complex made it possible to identify for the first time the π-hole interaction involving the nitrogen atom of a coordinated isocyano group with a lone pair. Processing of available CSD data and results of DFT calculations revealed the possibility of two different sites for π-hole interaction involving isocyanides, i.e. both isocyano carbon and nitrogen centers are capable of acting as the π-hole donor toward lone pairs.",
keywords = "Isocyano group, noncovalent interactions, Metal complexes",
author = "Mikherdov, {Alexander S.} and Katkova, {Svetlana A.} and Novikov, {Alexander S.} and Efremova, {Mariia M.} and Reutskaya, {Elena Yu.} and Kinzhalov, {Mikhail A.}",
year = "2020",
month = "1",
day = "16",
doi = "10.1039/C9CE01741K",
language = "English",
journal = "CrystEngComm",
issn = "1466-8033",
publisher = "Royal Society of Chemistry",

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TY - JOUR

T1 - (Isocyano group)⋯lone pair interactions involving coordinated isocyanides: experimental, theoretical and CSD studies

AU - Mikherdov, Alexander S.

AU - Katkova, Svetlana A.

AU - Novikov, Alexander S.

AU - Efremova, Mariia M.

AU - Reutskaya, Elena Yu.

AU - Kinzhalov, Mikhail A.

PY - 2020/1/16

Y1 - 2020/1/16

N2 - Inspection of the X-ray structure of the newly prepared trans-[PdCl(CNXyl)ADC] (ADC = XylNH–[C with combining low line][double bond, length as m-dash]N–[5-iodo-2,6-dimethylpyrimidin-4-yl]) complex made it possible to identify for the first time the π-hole interaction involving the nitrogen atom of a coordinated isocyano group with a lone pair. Processing of available CSD data and results of DFT calculations revealed the possibility of two different sites for π-hole interaction involving isocyanides, i.e. both isocyano carbon and nitrogen centers are capable of acting as the π-hole donor toward lone pairs.

AB - Inspection of the X-ray structure of the newly prepared trans-[PdCl(CNXyl)ADC] (ADC = XylNH–[C with combining low line][double bond, length as m-dash]N–[5-iodo-2,6-dimethylpyrimidin-4-yl]) complex made it possible to identify for the first time the π-hole interaction involving the nitrogen atom of a coordinated isocyano group with a lone pair. Processing of available CSD data and results of DFT calculations revealed the possibility of two different sites for π-hole interaction involving isocyanides, i.e. both isocyano carbon and nitrogen centers are capable of acting as the π-hole donor toward lone pairs.

KW - Isocyano group

KW - noncovalent interactions

KW - Metal complexes

U2 - 10.1039/C9CE01741K

DO - 10.1039/C9CE01741K

M3 - Article

JO - CrystEngComm

JF - CrystEngComm

SN - 1466-8033

ER -