Ab initio calculations on halogen-bonded complexes and comparison with density functional methods

Journal of Computational Chemistry
Yunxiang LuQing-Sen Yu

Abstract

A systematic theoretical investigation on a series of dimeric complexes formed between some halocarbon molecules and electron donors has been carried out by employing both ab initio and density functional methods. Full geometry optimizations are performed at the Moller-Plesset second-order perturbation (MP2) level of theory with the Dunning's correlation-consistent basis set, aug-cc-pVDZ. Binding energies are extrapolated to the complete basis set (CBS) limit by means of two most commonly used extrapolation methods and the aug-cc-pVXZ (X = D, T, Q) basis sets series. The coupled cluster with single, double, and noniterative triple excitations [CCSD(T)] correction term, determined as a difference between CCSD(T) and MP2 binding energies, is estimated with the aug-cc-pVDZ basis set. In general, the inclusion of higher-order electron correlation effects leads to a repulsive correction with respect to those predicted at the MP2 level. The calculations described herein have shown that the CCSD(T) CBS limits yield binding energies with a range of -0.89 to -4.38 kcal/mol for the halogen-bonded complexes under study. The performance of several density functional theory (DFT) methods has been evaluated comparing the results with those o...Continue Reading

References

Sep 15, 1988·Physical Review A: General Physics·A D Becke
Jun 15, 1986·Physical Review. B, Condensed Matter·J P Perdew
Jun 15, 1992·Physical Review. B, Condensed Matter·J P Perdew, Y Wang
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Aug 25, 2000·Acta Crystallographica. Section D, Biological Crystallography·M GhoshL N Johnson
Jul 24, 2001·Chemistry : a European Journal·P Metrangolo, G Resnati
Jan 5, 2002·Journal of the American Chemical Society·Seiji TsuzukiKazutoshi Tanabe
Nov 24, 2004·Proceedings of the National Academy of Sciences of the United States of America·Pascal AuffingerP Shing Ho
Jan 11, 2005·The Journal of Chemical Physics·Sławomir M Cybulski, Christopher E Seversen
May 18, 2005·Accounts of Chemical Research·Pierangelo MetrangoloGiuseppe Resnati
Dec 22, 2005·The Journal of Physical Chemistry. a·Yunxiang LuYongjun Jiang
Mar 24, 2006·The Journal of Physical Chemistry. a·Jann A FreySamuel Leutwyler
Jul 21, 2006·The Journal of Physical Chemistry. B·Erin E Dahlke, Donald G Truhlar
Aug 3, 2006·Chemical Communications : Chem Comm·Pierangelo MetrangoloDuncan W Bruce
Sep 15, 2006·Chemistry : a European Journal·Firas F AwwadiBrendan Twamley
Oct 3, 2006·Journal of Molecular Modeling·Peter PolitzerJane S Murray
Oct 7, 2006·Journal of Molecular Modeling·Gavin TrogdonPeter Politzer
Nov 10, 2006·The Journal of Physical Chemistry. a·Jann A Frey, Samuel Leutwyler
Feb 15, 2007·The Journal of Physical Chemistry. a·Kevin E Riley, Kenneth M Merz
Mar 24, 2007·Proceedings of the National Academy of Sciences of the United States of America·Andrea Regier VothP Shing Ho
Jul 25, 2007·Journal of Molecular Modeling·Jane S MurrayPeter Politzer
Aug 19, 2007·Current Topics in Medicinal Chemistry·Andrea Regier Voth, P Shing Ho
Nov 13, 2008·Journal of Chemical Theory and Computation·Kevin E RileyKenneth M Merz
Feb 1, 2008·Journal of Chemical Theory and Computation·Kevin E Riley, Pavel Hobza
Jul 1, 2006·Journal of Chemical Theory and Computation·Yan Zhao, Donald G Truhlar
May 1, 2005·Journal of Chemical Theory and Computation·Yan Zhao, Donald G Truhlar

❮ Previous
Next ❯

Citations

Nov 18, 2011·The Journal of Chemical Physics·Upendra Adhikari, Steve Scheiner
Oct 23, 2012·Journal of Molecular Graphics & Modelling·Alessandra ForniMaurizio Sironi
May 11, 2015·Journal of Molecular Modeling·Zhuo YangWeiliang Zhu
Oct 20, 2009·Journal of Structural Biology·Peng ZhouZhicai Shang
Aug 30, 2014·Organic Letters·Oliver DumeleFrançois Diederich
Jul 19, 2016·Physical Chemistry Chemical Physics : PCCP·Abdulilah Dawoud Bani-Yaseen
Feb 9, 2019·Journal of Molecular Modeling·Ahmet TokatlıFatih Ucun
May 21, 2011·Journal of Computational Chemistry·Mahmoud A A Ibrahim
Aug 13, 2011·Chemistry : a European Journal·Christian LaurenceMohamed J El Ghomari
Oct 4, 2011·Physical Chemistry Chemical Physics : PCCP·Stefano RendineMaurizio Sironi
Feb 6, 2017·Journal of Molecular Modeling·Antti Siiskonen, Arri Priimagi
Dec 18, 2013·Journal of Computational Chemistry·Alessandra ForniMaurizio Sironi
Nov 22, 2012·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Alessandra ForniMaurizio Sironi
Oct 1, 2009·Journal of Chemical Information and Modeling·Peng ZhouZhicai Shang
Apr 11, 2009·Journal of Medicinal Chemistry·Yunxiang LuWeiliang Zhu
Mar 22, 2012·The Journal of Organic Chemistry·Michael G Chudzinski, Mark S Taylor
Apr 7, 2011·The Journal of Physical Chemistry. a·Yunxiang LuHonglai Liu
Apr 10, 2012·Journal of Chemical Theory and Computation·Michal Kolář, Pavel Hobza
Nov 14, 2012·Journal of Medicinal Chemistry·Rainer WilckenFrank M Boeckler
Apr 9, 2013·Journal of Chemical Theory and Computation·Sebastian Kozuch, Jan M L Martin
Mar 8, 2012·The Journal of Physical Chemistry. a·Upendra Adhikari, Steve Scheiner
Sep 5, 2013·The Journal of Physical Chemistry. a·Olga A SyzgantsevaLaurent Joubert
Feb 12, 2013·Journal of Chemical Theory and Computation·Manuel DoemerUrsula Rothlisberger
Sep 10, 2011·The Journal of Physical Chemistry. a·Steve Scheiner, Upendra Adhikari
Aug 20, 2020·The Journal of Physical Chemistry. a·Steve Scheiner

❮ 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

Journal of Computational Chemistry
Alessandra ForniMaurizio Sironi
Journal of Chemical Information and Modeling
Peng ZhouZhicai Shang
Proceedings of the National Academy of Sciences of the United States of America
Pascal AuffingerP Shing Ho
© 2022 Meta ULC. All rights reserved