Hydrogen and Halogen Bonding in Cyclic FH(4- n) :FCl n Complexes, for n = 0-4

The Journal of Physical Chemistry. a
Janet E Del BeneJosé Elguero

Abstract

Ab initio MP2/aug'-cc-pVTZ calculations have been carried out to investigate the six unique cyclic quaternary complexes FH:FH:FH:FH, FH:FH:FH:FCl, FH:FH:FCl:FCl, FH:FCl:FH:FCl, FH:FCl:FCl:FCl, and FCl:FCl:FCl:FCl stabilized by F-H···F hydrogen bonds and F-Cl···F halogen bonds. The binding energies of these complexes decrease as the number of FH molecules decreases, and therefore as the number of hydrogen bonds decreases, indicating that hydrogen bonds are primarily responsible for stabilities. Nonadditivities of binding energies are synergistic for complexes with 4, 3, and 2 FH molecules, but antagonistic for those with 1 and 0 FH molecules. In addition to depending on changes in F-F, F-H, and F-Cl distances, complex binding energies are also influenced by two sets of angular parameters. These include the external F-F-F angles which must sum to 360° in these cyclic structures, and the internal H-F-F angles for hydrogen bonds and F-Cl-F angles for halogen bonds, which measure the deviation from linearity of these bonds. Transition structures present the barriers to converting an equilibrium structure to an equivalent equilibrium structure on the potential surfaces. These barriers increase as the number of FH molecules decreases....Continue Reading

References

Jul 3, 2007·The Journal of Physical Chemistry. a·Ibon AlkortaJose Elguero
Nov 13, 2007·Solid State Nuclear Magnetic Resonance·Janet E Del Bene, José Elguero
Jan 26, 2012·The Journal of Physical Chemistry. a·Sławomir J Grabowski
Sep 4, 2012·The Journal of Chemical Physics·Qingzhong LiJianbo Cheng
Mar 2, 2013·Physical Chemistry Chemical Physics : PCCP·Peter PolitzerTimothy Clark
Aug 4, 2015·The Journal of Chemical Physics·Mahmutjan Jelil, Alimjan Abaydulla
Nov 26, 2016·Physical Chemistry Chemical Physics : PCCP·Vytor OliveiraDieter Cremer
Jun 29, 2017·European Journal of Mass Spectrometry·Younes Valadbeigi

❮ Previous
Next ❯

Citations

Mar 4, 2020·Physical Chemistry Chemical Physics : PCCP·Maria de Las Nieves PiñaAntonio Frontera
Feb 14, 2020·The Journal of Physical Chemistry. a·Rafał WysokińskiSteve Scheiner
Jul 3, 2020·Journal of Chemical Theory and Computation·Esam A Orabi, José D Faraldo-Gómez

❮ 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.

© 2022 Meta ULC. All rights reserved