The CN⋯C–X σ-hole interaction acts as a conformational lock

Zhenfeng Zhang; Li Wang; Xiaopeng Xuan

doi:10.1039/C6NJ02622B

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The CN⋯C–X σ-hole interaction acts as a conformational lock†

Zhenfeng Zhang,‡*^a Li Wang ‡^b and Xiaopeng Xuan^a

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* Corresponding authors

^a School of Chemistry and Chemical Engineering, Henan Normal University, Xinxiang 453007, P. R. China
E-mail: zzf@htu.cn
Fax: +86 373-3326336
Tel: +86 373-3326335

^b The First Affiliated Hospital of Xi'an Medical University, Xi'an, China

Abstract

An interesting C [double bond, length as m-dash] N⋯C–X conformation lock, which determines the linear alignment of the CN and C–X fragments, has been found for the first time and is rationalized by density functional theory calculations. Second-order perturbation theory analysis based on the NBO method further reveals that the nature of the C [double bond, length as m-dash] N⋯C–X interaction is mainly the lp(CN) → σ*(C–X) interaction.

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Article information

DOI: https://doi.org/10.1039/C6NJ02622B
Article type: Letter
Submitted: 23 Aug 2016
Accepted: 24 Oct 2016
First published: 26 Oct 2016

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New J. Chem., 2017,41, 42-46

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The CN⋯C–X σ-hole interaction acts as a conformational lock

Z. Zhang, L. Wang and X. Xuan, New J. Chem., 2017, 41, 42 DOI: 10.1039/C6NJ02622B

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New Journal of Chemistry

The CN⋯C–X σ-hole interaction acts as a conformational lock†

Abstract

Supplementary files

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The CN⋯C–X σ-hole interaction acts as a conformational lock

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