Identifying Strong Covalent Interactions with Pauli Energy

The Journal of Physical Chemistry. a
Shubin LiuHao Hu

Abstract

As one of the most widely used chemical concepts whose origin can be traced back to Lewis theory of bonding a century ago, a covalent bond involves sharing one or more pairs of electrons between atoms. A strong covalent interaction (SCI) is such a covalent bond that two or more electron pairs are shared, yielding a double, triple, quadruple, or even higher bond order. Despite its ubiquity and usefulness, a robust and generally applicable approach to accurately identify strong covalent interactions and determine their bond orders is still lacking. In this work, an SCI index is proposed from density functional theory using the Pauli energy, which is the contribution of the Pauli exclusion principle to the kinetic energy. Illustrative examples from organic, inorganic, and organometallic systems were provided. Its close relationship with the electron localization function (ELF) was elucidated. Both ELF and SCI generate similar results. Two complexes with a quintuple metal-metal bond have been confirmed. A stronger than quintuple bond has been showcased. This work should provide a robust approach to determine bond orders for strong covalent interactions in complex systems, pinpoint the physiochemical origin of strong covalent intera...Continue Reading

References

May 15, 2003·Chemical Reviews·P GeerlingsW Langenaeker
Jun 18, 2005·Physical Chemistry Chemical Physics : PCCP·Laura GagliardiBjörn O Roos
Sep 22, 2005·Journal of the American Chemical Society·Michal Straka, Pekka Pyykkö
Apr 28, 2006·Angewandte Chemie·Udo Radius, Frank Breher
Jul 7, 2007·The Journal of Chemical Physics·Shubin Liu
Aug 19, 2009·Journal of the American Chemical Society·Yi-Chou TsaiTing-Shen Kuo
Apr 17, 2010·Journal of the American Chemical Society·Erin R JohnsonWeitao Yang
May 18, 2011·Journal of the American Chemical Society·Frederic PoineauAlfred P Sattelberger
Dec 14, 2011·Journal of Computational Chemistry·Tian Lu, Feiwu Chen
Jan 19, 2013·The Journal of Physical Chemistry. a·Shubin Liu
Aug 2, 2013·Journal of the American Chemical Society·Laura J CloustonConnie C Lu
May 3, 2014·The Journal of Physical Chemistry. a·Shubin LiuTian Lu
May 11, 2016·Journal of the American Chemical Society·Lukman A SololaEric J Schelter
Dec 17, 2016·Physical Chemistry Chemical Physics : PCCP·Shubin LiuTian Lu
Jan 13, 2017·Journal of the American Chemical Society·Lukman A SololaEric J Schelter
Jun 14, 2017·Journal of the American Chemical Society·Terry ChuGeorgii I Nikonov
Sep 13, 2017·Journal of the American Chemical Society·Prasenjit BagShigeyoshi Inoue
Jan 5, 2018·Physical Chemistry Chemical Physics : PCCP·Shubin LiuTian Lu

❮ Previous
Next ❯

Citations

Jun 22, 2018·Physical Chemistry Chemical Physics : PCCP·Chunying RongShubin Liu
Jul 23, 2018·Journal of Molecular Modeling·Ying HuangShubin Liu
Oct 17, 2019·The Journal of Chemical Physics·Shubin Liu
Jul 31, 2020·Journal of Molecular Modeling·Shuang-Jun ChangJun-Jie Xu
Apr 24, 2021·The Journal of Physical Chemistry. a·Bin WangChunying Rong
Jun 11, 2021·The Journal of Physical Chemistry Letters·Chunna GuoPratim Kumar Chattaraj

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.