Spin–orbit coupling is the key to unraveling intriguing features of the halogen bond involving astatine-Reference-Cited by-同舟云学术

Spin–orbit coupling is the key to unraveling intriguing features of the halogen bond involving astatine

Author:

Rossi Elisa¹²³⁴,De Santis Matteo¹²³⁴,Sorbelli Diego¹²³⁴,Storchi Loriano⁵³⁴⁶⁷^ORCID,Belpassi Leonardo⁵³⁴⁸³^ORCID,Belanzoni Paola¹²³⁴⁵^ORCID

Affiliation:

1. Department of Chemistry, Biology and Biotechnology

2. University of Perugia

3. 06123 Perugia

4. Italy

5. CNR Institute of Chemical Science and Technologies “Giulio Natta” (CNR-SCITEC)

6. Dipartimento di Farmacia

7. Università G. D’Annunzio

8. Consortium for Computational Molecular and Materials Sciences (CMS)2

Abstract

SOC induced charge accumulation on astatine side in Cl–At weakens the halogen bond through reduction of charge transfer, polar flattening and σ-hole.

Funder

Ministero dell’Istruzione, dell’Università e della Ricerca

Università degli Studi di Perugia

Horizon 2020

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

Reference86 articles.

Cited by 16 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献