Shukla Rahul, Claiser Nicolas, Souhassou Mohamed, Lecomte Claude, Balkrishna Shah Jaimin, Kumar Sangit, Chopra Deepak
Department of Chemistry, Indian Institute of Science Education and Research (IISER) Bhopal, Bhopal By-Pass Road, Bhauri, Bhopal, Madhya Pradesh 462066, India.
Cristallographie, Résonance Magnétique et Modélisations, CRM2, UMR 7036, Institut Jean Barriol, CNRS and Université de Lorraine, BP 239, Vandoeuvre-les-Nancy CEDEX F54506, France.
IUCrJ. 2018 Sep 1;5(Pt 5):647-653. doi: 10.1107/S2052252518011041.
In this study, the nature and characteristics of a short Br⋯π interaction observed in an ebselen derivative, 2-(2-bromophenyl)benzo[][1,2]selenazol-3(2)-one, has been explored. The electronic nature of this Br⋯π interaction was investigated high-resolution X-ray diffraction and periodic density functional theory calculations using atoms-in-molecules (AIM) analysis. This study unravels the simultaneous presence of σ-hole and π-hole bonding characteristics in the same interaction. The dual characteristics of this unique Br⋯π interaction are further established molecular electrostatic potentials (MESPs) and natural bond orbitals (NBOs).
在本研究中，对在依布硒仑衍生物2-(2-溴苯基)苯并[][1,2]硒唑-3(2)-酮中观察到的短Br⋯π相互作用的性质和特征进行了探究。利用分子中的原子（AIM）分析，通过高分辨率X射线衍射和周期性密度泛函理论计算研究了这种Br⋯π相互作用的电子性质。该研究揭示了在同一相互作用中同时存在σ-空穴和π-空穴键合特征。通过分子静电势（MESPs）和自然键轨道（NBOs）进一步确定了这种独特的Br⋯π相互作用的双重特征。
