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A scarce C[double bond, length as m-dash]C⋯C[triple bond, length as m-dash]N π-hole interaction in (E)-isomers of 3-[(4-halogenphenyl)amino]-2-cyanoprop-2-enoates

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Abstract

A scarce and interesting C[double bond, length as m-dash]C⋯C[triple bond, length as m-dash]N π-hole interaction has been found to occur in (E)-3-[(4-halogenphenyl)amino]-2-cyanoprop-2-enoates, which plays an essential role in defining the crystal packing patterns. DFT calculations offer effective support for the interaction. ESPs and NBO analysis further reveal that its nature is both electrostatic interaction and electronic delocalization.

Graphical abstract: A scarce C [[double bond, length as m-dash]] C⋯C [[triple bond, length as m-dash]] N π-hole interaction in (E)-isomers of 3-[(4-halogenphenyl)amino]-2-cyanoprop-2-enoates

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Publication details

The article was received on 07 Aug 2018, accepted on 05 Nov 2018 and first published on 07 Nov 2018


Article type: Paper
DOI: 10.1039/C8NJ04000A
Citation: New J. Chem., 2018, Advance Article
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    A scarce C[double bond, length as m-dash]C⋯C[triple bond, length as m-dash]N π-hole interaction in (E)-isomers of 3-[(4-halogenphenyl)amino]-2-cyanoprop-2-enoates

    Z. Zhang and N. Ma, New J. Chem., 2018, Advance Article , DOI: 10.1039/C8NJ04000A

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