Local Mode Approach to OH Stretch Spectra of Benzene-(H2O)n Clusters, n = 2-7

The Journal of Physical Chemistry. a
Daniel P TaborEdwin L Sibert

Abstract

Isomer-specific resonant ion-dip infrared spectra are presented for benzene-water (Bz-(H2O)n) clusters with two to seven water molecules. Local mode Hamiltonians based on scaled M06-2X/6-311++G(2d,p) density functional calculations are presented that accurately model the spectra across the entire OH stretch region (3000-3750 cm(-1)). The model Hamiltonians include the contribution from the water bend overtone and an empirical parameter for the local OH stretch-bend Fermi coupling. The inclusion of this coupling is necessary for accurate modeling of the infrared spectra of clusters with more than three water molecules. For the cyclic water clusters (n = 3-5), the benzene molecule perturbs the system in a characteristic way, distorting the cycle, splitting degeneracies, and turning on previously forbidden transitions. The local OH stretch site frequencies and H···OH hydrogen bond lengths follow a pattern based on the each water monomer's proximity to benzene. The patterns observed for these cyclic water clusters provide insight into benzene's effects on the three-dimensional hydrogen-bonded networks present in water hexamer and heptamer structures, which also have their spectra dramatically altered from their pure water counterpa...Continue Reading

References

Jul 29, 2000·Accounts of Chemical Research·D C ClaryT van Mourik
Dec 26, 2001·Chemical Reviews·U Buck, F Huisken
Nov 5, 2005·The Journal of Chemical Physics·Eric G DikenKenneth D Jordan
Dec 17, 2008·The Journal of Physical Chemistry. a·Lyudmila V Slipchenko, Mark S Gordon
Mar 5, 2009·The Journal of Chemical Physics·Christoph R Jacob, Markus Reiher
Jul 23, 2009·The Journal of Physical Chemistry. a·Teemu SalmiLauri Halonen
Jan 19, 2010·The Journal of Chemical Physics·Revati KumarKenneth D Jordan
Nov 18, 2010·The Journal of Physical Chemistry. a·Eugene Kamarchik, Joel M Bowman
Mar 25, 2011·The Journal of Chemical Physics·Eugene KamarchikJoel M Bowman
Sep 21, 2012·The Journal of Physical Chemistry. B·Vamsee K VooraKenneth D Jordan
Oct 13, 2012·The Journal of Physical Chemistry. B·L ShiJ L Skinner
Nov 14, 2012·Physical Chemistry Chemical Physics : PCCP·Masato Morita, Kaito Takahashi
Mar 14, 2013·The Journal of Physical Chemistry. a·Evan G BuchananTimothy S Zwier
Jan 9, 2014·Physical Chemistry Chemical Physics : PCCP·Katharina E OttoMartin A Suhm
Feb 18, 2014·The Journal of Chemical Physics·Julia Zischang, Martin A Suhm
Mar 8, 2014·Physical Chemistry Chemical Physics : PCCP·Udo BuckBernd Hartke
Apr 22, 2014·The Journal of Physical Chemistry. a·Nadja HeineAnne B McCoy
May 7, 2014·Accounts of Chemical Research·Nityananda Sahu, Shridhar R Gadre
May 9, 2014·Accounts of Chemical Research·Spencer R PruittMark S Gordon
Sep 15, 2014·The Journal of Chemical Physics·Xiaolu Cheng, Ryan P Steele
Sep 19, 2014·Physical Chemistry Chemical Physics : PCCP·Christoph C PradzynskiSotiris S Xantheas
Oct 25, 2014·Chemical Reviews·Shridhar R GadreNityananda Sahu
Nov 6, 2014·The Journal of Physical Chemistry. a·Edwin L SibertTimothy S Zwier
Dec 10, 2014·Proceedings of the National Academy of Sciences of the United States of America·Joseph A FournierKnut R Asmis
Feb 7, 2015·Physical Chemistry Chemical Physics : PCCP·John S Mancini, Joel M Bowman
May 29, 2015·Physical Chemistry Chemical Physics : PCCP·Nancy FaßheberGernot Friedrichs
Aug 12, 2015·The Journal of Physical Chemistry Letters·Joel M BowmanJohn S Mancini
Aug 12, 2015·The Journal of Physical Chemistry Letters·Daniel P TaborTimothy S Zwier
Apr 4, 2013·The Journal of Physical Chemistry Letters·Yimin Wang, Joel M Bowman
Feb 12, 2013·Journal of Chemical Theory and Computation·Gregory R MeddersFrancesco Paesani

❮ Previous
Next ❯

Citations

Jul 14, 2016·Journal of Chemical Theory and Computation·Evangelos MiliordosSotiris S Xantheas
Oct 11, 2016·Physical Chemistry Chemical Physics : PCCP·I LeónJ A Fernández
Dec 10, 2016·Science·Conrad T WolkeMark A Johnson
Jun 30, 2016·Physical Chemistry Chemical Physics : PCCP·Jonathan M VossEtienne Garand
Oct 5, 2018·Angewandte Chemie·Cristóbal PérezJosé A Fernández
Sep 12, 2019·Journal of Computational Chemistry·Elena Yu TupikinaPeter M Tolstoy
Jul 2, 2018·The Journal of Chemical Physics·Alexei A Kananenka, J L Skinner
Feb 5, 2021·The Journal of Physical Chemistry Letters·Iker LeónJosé A Fernández
Jan 11, 2017·Journal of Chemical Theory and Computation·Rui-Jie XueHui Li
Nov 7, 2018·The Journal of Physical Chemistry. a·Luca SiffertSamuel Leutwyler

❮ 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.