Performance of local correlation methods for halogen bonding: The case of Br2-(H2O)n,n = 4,5 clusters and Br2@5(12)6(2) clathrate cage

The Journal of Chemical Physics
Fidel A Batista-RomeroRamón Hernández-Lamoneda

Abstract

The performance of local correlation methods is examined for the interactions present in clusters of bromine with water where the combined effect of hydrogen bonding (HB), halogen bonding (XB), and hydrogen-halogen (HX) interactions lead to many interesting properties. Local methods reproduce all the subtleties involved such as many-body effects and dispersion contributions provided that specific methodological steps are followed. Additionally, they predict optimized geometries that are nearly free of basis set superposition error that lead to improved estimates of spectroscopic properties. Taking advantage of the local correlation energy partitioning scheme, we compare the different interaction environments present in small clusters and those inside the 5(12)6(2) clathrate cage. This analysis allows a clear identification of the reasons supporting the use of local methods for large systems where non-covalent interactions play a key role.

References

Sep 27, 2006·The Journal of Chemical Physics·Danylo KatsMartin Schütz
Oct 10, 2006·Physical Chemistry Chemical Physics : PCCP·J Grant HillHans-Joachim Werner
Dec 22, 2006·The Journal of Physical Chemistry. a·Galina KerenskayaKenneth C Janda
Oct 9, 2007·The Journal of Physical Chemistry. a·Galina KerenskayaKenneth C Janda
Dec 14, 2007·The Journal of Physical Chemistry. a·Ramón Hernandez-LamonedaKenneth C Janda
Jan 10, 2008·The Journal of Physical Chemistry. a·I U GoldschlegerV A Apkarian
Dec 9, 2008·Physical Chemistry Chemical Physics : PCCP·I U GoldschlegerV A Apkarian
Apr 17, 2009·The Journal of Physical Chemistry. a·Margarita I Bernal-UruchurtuKenneth C Janda
May 8, 2009·The Journal of Physical Chemistry. a·Ricardo Franklin-MergarejoKenneth C Janda
Oct 2, 2009·The Journal of Chemical Physics·Danylo Kats, Martin Schütz
Feb 3, 2011·The Journal of Physical Chemistry. a·Ricardo Franklin-MergarejoKenneth C Janda
May 21, 2011·Journal of Computational Chemistry·Mahmoud A A Ibrahim
Oct 21, 2011·The Journal of Chemical Physics·Hans-Joachim Werner, Martin Schütz
Jan 19, 2013·Journal of Chemical Theory and Computation·William L Jorgensen, Patric Schyman
Dec 23, 2014·The Journal of Physical Chemistry. a·M I Bernal-UruchurtuR Hernández-Lamoneda
Apr 10, 2012·Journal of Chemical Theory and Computation·Michal Kolář, Pavel Hobza

❮ Previous
Next ❯

Citations

Feb 8, 2016·The Journal of Chemical Physics·Ricardo Franklin-MergarejoV Ara Apkarian
Feb 2, 2016·The Journal of Chemical Physics·Hana DureckovaSaman Alavi
Nov 3, 2016·The Journal of Chemical Physics·David Ochoa-ResendizRamón Hernández-Lamoneda
Oct 23, 2017·The Journal of Chemical Physics·Fidel A Batista-RomeroRamón Hernández-Lamoneda
Apr 17, 2017·The Journal of Chemical Physics·Fidel A Batista-RomeroKenneth C Janda
Mar 3, 2017·The Journal of Chemical Physics·A Alcaraz-TorresM I Bernal-Uruchurtu
Aug 25, 2020·The Journal of Physical Chemistry. a·Cercis Morera-BoadoRamon Hernandez-Lamoneda

❮ 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.

Related Papers

Revue d'orthopédie dento-faciale
C Castel
Proceedings of the National Academy of Sciences of the United States of America
Thomas M Truskett
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
Hamdy S El-SheshtawyMaged El-Kemary
© 2021 Meta ULC. All rights reserved