Exploring the size dependence of cyclic and acyclic pi-systems on cation-pi binding

Physical Chemistry Chemical Physics : PCCP
Dolly Vijay, G Narahari Sastry

Abstract

MP2(FULL)/6-311++G** calculations are performed on the cation-pi complexes of Li+ and Mg2+ with the pi-face of linear (ethylene, butadiene, hexatriene, and octatetraene) and cyclic (benzene, naphthalene, anthracene, phenanthrene and naphthacene) unsaturated hydrocarbons. The interaction energy is found to increase systematically as the size of the pi-system increases. The higher interaction energy is in good correlation with the extent of charge transfer. The increase in the interaction energy is more dramatic in the case of acyclic systems. The computations reveal that larger pi-systems tend to have higher complexation energy with the metal ions, which will have important implications in our understanding of the structural and functional aspects of metal binding.

References

Jul 28, 1986·FEBS Letters·S K Burley, G A Petsko
Sep 15, 1995·Journal of Molecular Biology·Z S DerewendaU Derewenda
Jan 14, 1994·Journal of Molecular Biology·M M Flocco, S L Mowbray
May 30, 1998·Proceedings of the National Academy of Sciences of the United States of America·E CuberoM Orozco
Oct 15, 1998·Proceedings of the National Academy of Sciences of the United States of America·H S ChoiK S Kim
Dec 16, 2000·Journal of the American Society for Mass Spectrometry·V RyzhovC Wesdemiotis
Feb 14, 2002·Biochemistry·Zhengshuang ShiTobin R Sosnick
Aug 5, 1997·Chemical Reviews·Jennifer C. Ma, Dennis A. Dougherty
Aug 21, 2003·Journal of the American Chemical Society·Jean-François GalJosé Luis M Abboud
Oct 24, 2003·Protein Science : a Publication of the Protein Society·Chad D Tatko, Marcey L Waters
Feb 14, 2006·The Journal of Physical Chemistry. B·A Srinivas ReddyG Narahari Sastry
May 19, 2006·The Journal of Physical Chemistry. B·Riccardo Chelli, Piero Procacci
Jul 21, 2006·The Journal of Physical Chemistry. B·Erin E Dahlke, Donald G Truhlar
Dec 13, 2006·Biochemistry·Ravindra S PrajapatiRaghavan Varadarajan
Mar 23, 2007·Proteins·A Srinivas ReddyG Narahari Sastry
Sep 14, 2007·The Journal of Physical Chemistry. B·A Srinivas ReddyG Narahari Sastry
Jan 1, 2007·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 17, 2010·Journal of Molecular Modeling·M Nagaraju, G Narahari Sastry
Nov 14, 2012·Chemical Reviews·A Subha Mahadevi, G Narahari Sastry
Apr 8, 2010·Journal of the American Chemical Society·Robert R KnowlesEric N Jacobsen
Oct 20, 2010·Proceedings of the National Academy of Sciences of the United States of America·Robert R Knowles, Eric N Jacobsen
Aug 11, 2012·Journal of Biomolecular Structure & Dynamics·Hemant Kumar Srivastava, G Narahari Sastry
Mar 5, 2013·Chemistry Central Journal·Si-Ming LiaoRi-Bo Huang
Jul 16, 2014·Physical Chemistry Chemical Physics : PCCP·Chinthapalli Dinesh KumarSripadi Prabhakar
Jul 18, 2014·Accounts of Chemical Research·Deivasigamani UmadeviGarikapati Narahari Sastry
Aug 22, 2014·The Journal of Physical Chemistry. a·Sujitha KolakkandyWilliam L Hase
Sep 18, 2014·Physical Chemistry Chemical Physics : PCCP·Ana A Rodríguez-SanzJesús Rodríguez-Otero
May 12, 2011·The Journal of Physical Chemistry. a·Stephan N SteinmannYirong Mo
Mar 13, 2012·Dalton Transactions : an International Journal of Inorganic Chemistry·J Richard PremkumarG Narahari Sastry
Apr 23, 2009·Journal of the American Chemical Society·Stephen C ChmelyArnold L Rheingold
Mar 21, 2013·The Journal of Organic Chemistry·Kaid C Harper, Matthew S Sigman
Jul 16, 2011·Physical Chemistry Chemical Physics : PCCP·A Subha MahadeviG Narahari Sastry
Jan 27, 2012·Physical Chemistry Chemical Physics : PCCP·Dolly VijayG Narahari Sastry
Mar 2, 2013·Physical Chemistry Chemical Physics : PCCP·Uppula Purushotham, G Narahari Sastry
Feb 4, 2016·Chemical Reviews·A Subha Mahadevi, G Narahari Sastry
Feb 3, 2016·Journal of Computational Chemistry·Bhaskar SharmaG Narahari Sastry
Feb 7, 2012·Journal of Molecular Graphics & Modelling·Qi-Shi DuRi-Bo Huang
Nov 11, 2014·The Journal of Physical Chemistry. a·J Richard Premkumar, G Narahari Sastry
Oct 1, 2011·Journal of Computational Chemistry·Uppula PurushothamG Narahari Sastry
May 8, 2013·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Deivasigamani Umadevi, G Narahari Sastry
Apr 29, 2014·Journal of Computational Chemistry·Alba Campo-CacharrónJesús Rodríguez-Otero
Nov 5, 2013·Journal of Computational Chemistry·Uppula Purushotham, G Narahari Sastry
Sep 24, 2013·Computational Biology and Chemistry·Sunčica Z BorozanSrđan Đ Stojanović
Nov 20, 2014·Protoplasma·Ivana D MucićSrđan D Stojanović
Sep 19, 2014·Frontiers in Chemistry·Deivasigamani Umadevi, G Narahari Sastry
Jun 11, 2016·Journal of Chemical Theory and Computation·Benjamin G JaneskoMichael J Frisch
Jun 23, 2016·Angewandte Chemie·C Rose KennedyEric N Jacobsen
Jan 26, 2017·Physical Chemistry Chemical Physics : PCCP·Mehdi Shakourian-Fard, Ganesh Kamath
Mar 30, 2017·Physical Chemistry Chemical Physics : PCCP·Silvana PinheiroCarles Curutchet
Apr 14, 2017·The Journal of Physical Chemistry. a·Pradip K Bhattacharyya
Sep 20, 2018·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Sirous YourdkhaniTatiana Korona
May 20, 2015·Journal of Physics. Condensed Matter : an Institute of Physics Journal·G GligorićB A Malomed
Jun 24, 2018·Environmental Geochemistry and Health·Injeong KimSang Don Kim
May 1, 2009·The Journal of Physical Chemistry. B·J Srinivasa RaoG Narahari Sastry
Jun 24, 2009·Environmental Science & Technology·Marco Keiluweit, Markus Kleber

❮ 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

Proceedings of the National Academy of Sciences of the United States of America
J P Gallivan, Dennis A Dougherty
The Journal of Physical Chemistry. B
Dolly VijayG Narahari Sastry
© 2021 Meta ULC. All rights reserved