Exploring the simultaneous &#963;-hole/&#960;-hole bonding characteristics of a Brâ¯&#960; interaction in an ebselen derivative <i>via</i> experimental and theoretical electron-density analysis.

Shukla, Rahul; Claiser, Nicolas; Souhassou, Mohamed; Lecomte, Claude; Balkrishna, Shah Jaimin; Kumar, Sangit; Chopra, Deepak

Exploring the simultaneous σ-hole/π-hole bonding characteristics of a Brâ¯π interaction in an ebselen derivative via experimental and theoretical electron-density analysis.

Shukla, Rahul; Claiser, Nicolas; Souhassou, Mohamed; Lecomte, Claude; Balkrishna, Shah Jaimin; Kumar, Sangit; Chopra, Deepak.

Afiliação

Shukla R; Department of Chemistry, Indian Institute of Science Education and Research (IISER) Bhopal, Bhopal By-Pass Road, Bhauri, Bhopal, Madhya Pradesh 462066, India.
Claiser N; Cristallographie, Résonance Magnétique et Modélisations, CRM2, UMR 7036, Institut Jean Barriol, CNRS and Université de Lorraine, BPâ239, Vandoeuvre-les-Nancy CEDEX F54506, France.
Souhassou M; Cristallographie, Résonance Magnétique et Modélisations, CRM2, UMR 7036, Institut Jean Barriol, CNRS and Université de Lorraine, BPâ239, Vandoeuvre-les-Nancy CEDEX F54506, France.
Lecomte C; Cristallographie, Résonance Magnétique et Modélisations, CRM2, UMR 7036, Institut Jean Barriol, CNRS and Université de Lorraine, BPâ239, Vandoeuvre-les-Nancy CEDEX F54506, France.
Balkrishna SJ; Department of Chemistry, Indian Institute of Science Education and Research (IISER) Bhopal, Bhopal By-Pass Road, Bhauri, Bhopal, Madhya Pradesh 462066, India.
Kumar S; Department of Chemistry, Indian Institute of Science Education and Research (IISER) Bhopal, Bhopal By-Pass Road, Bhauri, Bhopal, Madhya Pradesh 462066, India.
Chopra D; Department of Chemistry, Indian Institute of Science Education and Research (IISER) Bhopal, Bhopal By-Pass Road, Bhauri, Bhopal, Madhya Pradesh 462066, India.

IUCrJ ; 5(Pt 5): 647-653, 2018 Sep 01.

Article em En | MEDLINE | ID: mdl-30224967

Palavras-chave

charge, spin and momentum densities; computational modelling; crystal engineering; ebselen; electron density; molecular crystals; molecular electrostatic potentials; π-hole bonding; σ-hole bonding

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies Idioma: En Revista: IUCrJ Ano de publicação: 2018 Tipo de documento: Article País de afiliação: Índia País de publicação: Reino Unido

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