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Issue 7, 2020
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(Isocyano group)⋯lone pair interactions involving coordinated isocyanides: experimental, theoretical and CSD studies

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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.

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

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Submitted
04 Nov 2019
Accepted
16 Jan 2020
First published
16 Jan 2020

CrystEngComm, 2020,22, 1154-1159
Article type
Communication

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

A. S. Mikherdov, S. A. Katkova, A. S. Novikov, M. M. Efremova, E. Yu. Reutskaya and M. A. Kinzhalov, CrystEngComm, 2020, 22, 1154
DOI: 10.1039/C9CE01741K

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