Competition between H2O and (H2O)2 reactions with CH2OO/CH3CHOO

Physical Chemistry Chemical Physics : PCCP
Liang-Chun LinKaito Takahashi

Abstract

In this study, we performed ab initio calculations and obtained the bimolecular rate coefficients for the CH2OO/CH3CHOO reactions with H2O/(H2O)2. The energies were calculated with QCISD(T)/CBS//B3LYP/6-311+G(2d,2p) and the partition functions were estimated with anharmonic vibrational corrections by using the second order perturbation theory. Furthermore, we directly measured the rate of the CH2OO reaction with water vapor at high temperatures (348 and 358 K) to reveal the contribution of the water monomer in the CH2OO decay kinetics. We found that the theoretical rate coefficients reproduce the experimental results of CH2OO for a wide range of temperatures. For anti- (syn-) CH3CHOO, we obtained theoretical rate coefficients of 1.60 × 10(-11) (2.56 × 10(-14)) and 3.40 × 10(-14) (1.98 × 10(-19)) cm(3) s(-1) for water dimer and monomer reactions at room temperature. From the detailed analysis of the quantum chemistry and approximations for the thermochemistry calculations, we conclude that our calculated values would be within a factor of 3 of the correct values. Furthermore, at [H2O] = 1 × 10(17) to 5 × 10(17) cm(-3), we estimate that the effective first-order rate coefficients for CH2OO, anti- and syn-CH3CHOO reactions with wa...Continue Reading

References

Dec 31, 2002·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Josep M AngladaDieter Cremer
Aug 16, 2008·Journal of the American Chemical Society·Craig A TaatjesDudley E Shallcross
Dec 3, 2008·The Journal of Chemical Physics·M BasireF Calvo
Feb 23, 2010·The Journal of Physical Chemistry. a·Thanh Lam Nguyen, John R Barker
Jun 5, 2012·Chemical Society Reviews·Luc Vereecken, Joseph S Francisco
Aug 10, 2012·Nature·R L MauldinM Kulmala
Oct 4, 2012·Physical Chemistry Chemical Physics : PCCP·L VereeckenA Novelli
Apr 23, 2013·Angewandte Chemie·Evangelos MiliordosSotiris S Xantheas
Jul 10, 2013·The Journal of Physical Chemistry. a·Branko Ruscic
Sep 14, 2013·Physical Chemistry Chemical Physics : PCCP·Bin OuyangWilliam J Bloss
Oct 8, 2013·Physical Chemistry Chemical Physics : PCCP·Craig A TaatjesCarl J Percival
Nov 30, 2013·Physical Chemistry Chemical Physics : PCCP·Daniel StonePaul Seakins
Dec 19, 2013·Physical Chemistry Chemical Physics : PCCP·Vincenzo BaroneJulien Bloino
Jan 23, 2014·Physical Chemistry Chemical Physics : PCCP·L VereeckenA Novelli
Feb 25, 2014·The Journal of Chemical Physics·Claude Leforestier
Apr 10, 2014·The Journal of Chemical Physics·Masakazu Nakajima, Yasuki Endo
Aug 8, 2014·Physical Chemistry Chemical Physics : PCCP·Torsten BerndtHartmut Herrmann
Sep 27, 2014·Physical Chemistry Chemical Physics : PCCP·Manoj KumarWard H Thompson
Nov 6, 2014·Physical Chemistry Chemical Physics : PCCP·Leonid ShepsKendrew Au
Jul 17, 2015·The Journal of Chemical Physics·Yuan-Pern Lee
Aug 13, 2015·The Journal of Physical Chemistry Letters·Mica C SmithJim Jr-Min Lin
Sep 13, 2011·Journal of Chemical Theory and Computation·Berhane Temelso, George C Shields

❮ Previous
Next ❯

Citations

Aug 11, 2016·Journal of the American Chemical Society·Chongqin ZhuXiao Cheng Zeng
Oct 27, 2016·The Journal of Chemical Physics·Thanh Lam NguyenJohn F Stanton
Nov 3, 2016·Journal of the American Chemical Society·Bo LongDonald G Truhlar
Mar 21, 2017·The Journal of Physical Chemistry Letters·Shinichi Enami, A J Colussi
Jan 14, 2017·Physical Chemistry Chemical Physics : PCCP·Yosuke SakamotoJun Hirokawa
Jul 8, 2017·Faraday Discussions·Barbara J Finlayson-Pitts
Mar 1, 2018·Physical Chemistry Chemical Physics : PCCP·Jonathon P MisiewiczHenry F Schaefer
Feb 27, 2018·Environmental Science. Processes & Impacts·M A H KhanD E Shallcross
Oct 7, 2016·Physical Chemistry Chemical Physics : PCCP·Pradeep KumarBiman Bandyopadhyay
Jun 17, 2016·Physical Chemistry Chemical Physics : PCCP·Josep M Anglada, Albert Solé
Oct 7, 2016·Physical Chemistry Chemical Physics : PCCP·Liang-Chun LinJim Jr-Min Lin
Aug 30, 2017·Physical Chemistry Chemical Physics : PCCP·Lingyu Wang, Liming Wang
Aug 26, 2017·Chemical Society Reviews·Jim Jr-Min Lin, Wen Chao
Sep 29, 2018·Physical Chemistry Chemical Physics : PCCP·Timothy A H BurdDavid C Clary
Nov 27, 2018·Physical Chemistry Chemical Physics : PCCP·Yiqiang LiuXueming Yang
Nov 8, 2017·Proceedings of the National Academy of Sciences of the United States of America·Amy M GreenMarsha I Lester
Jan 18, 2019·Physical Chemistry Chemical Physics : PCCP·Rabi Chhantyal-PunAndrew J Orr-Ewing
Jul 18, 2019·Physical Chemistry Chemical Physics : PCCP·Cuihong SunShaowen Zhang
Mar 19, 2020·Physical Chemistry Chemical Physics : PCCP·Amit Kumar, Pradeep Kumar
Sep 17, 2020·Physical Chemistry Chemical Physics : PCCP·Amit KumarPradeep Kumar
Oct 2, 2020·Physical Chemistry Chemical Physics : PCCP·Henry F MullHenry F Schaefer
Nov 29, 2017·Physical Chemistry Chemical Physics : PCCP·L VereeckenD Taraborrelli
Oct 8, 2019·Physical Chemistry Chemical Physics : PCCP·Wen ChaoJim Jr-Min Lin
Apr 24, 2020·Proceedings of the National Academy of Sciences of the United States of America·Rebecca L CaravanMarsha I Lester
Jul 22, 2018·Physical Chemistry Chemical Physics : PCCP·Cangtao Yin, Kaito Takahashi
Mar 24, 2021·The Journal of Physical Chemistry. a·Rui WangTianlei Zhang
May 25, 2021·Journal of the American Chemical Society·Bo LongDonald G Truhlar
Jun 3, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Michael F VanscoRebecca L Caravan
Jul 28, 2021·The Journal of Physical Chemistry. a·Mei-Tsan KuoKaito Takahashi
Mar 7, 2019·The Journal of Physical Chemistry. a·Victoria P BarberMarsha I Lester
Dec 30, 2017·The Journal of Physical Chemistry. a·Sara V TadayonCraig Murray
Dec 5, 2018·The Journal of Physical Chemistry Letters·Yen-Hsiu LinJim Jr-Min Lin
Jan 10, 2017·The Journal of Physical Chemistry. a·Mica C SmithJim Jr-Min Lin
Apr 25, 2019·The Journal of Physical Chemistry. a·Yu-Lin LiJim Jr-Min Lin

❮ Previous
Next ❯

Related Concepts

Related Feeds

Alpha-Synuclein Aggregation (MDS)

Alpha-synucleins are small proteins that are believed to restrict the mobility of synpatic vesicles and inhibit neurotransmitter release. Aggregation of these proteins have been linked to several types of neurodegenerative diseases including dementia with Lewy bodies and Parkinson's disease. Here is the latest research on α-synuclein aggregation.