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

descriptionPublicationkeyboard_double_arrow_right Article 01 Jan 2020 Italy English Publisher:Royal Society of Chemistry (RSC)Journal:Physical Chemistry Chemical Physics, volume 22, pages 1,897-1,910 (issn: 1463-9076, eissn: 1463-9084,

Copyright policy )Funded by:EC | ESPResSo, MIUR | unidentified

Authors: Elisa Rossi; Matteo De Santis; Diego Sorbelli; Loriano Storchi; Leonardo Belpassi; Paola Belanzoni;

doi: 10.1039/c9cp06293a

pmid: 31912075

handle: 11564/720308 , 20.500.14243/404535

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

- Summary
- Subjects
- Metrics

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.

Country

Italy

Related Organizations

View all View all

Keywords

Spin-orbit, order regular approximation; charge-transfer; chemical valence; natural orbitals; hydrogen-bond; energy; repulsion; electrostatics; dispersion; complexes

Impact byBIP!

	selected citations These citations are derived from selected sources. This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).	16
	popularity This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.	Top 10%
	influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).	Average
	impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.	Top 10%