Abstract
Active Thermochemical Tables (ATcT) thermochemistry for the sequential bond dissociations of methane, ethane, and methanol systems were obtained by analyzing and solving a very large thermochemical network (TN). Values for all possible C-H, C-C, C-O, and O-H bond dissociation enthalpies at 298.15 K (BDE298) and bond dissociation energies at 0 K (D0) are presented. The corresponding ATcT standard gas-phase enthalpies of formation of the resulting CHn, n = 4-0 species (methane, methyl, methylene, methylidyne, and carbon atom), C2Hn, n = 6-0 species (ethane, ethyl, ethylene, ethylidene, vinyl, ethylidyne, acetylene, vinylidene, ethynyl, and ethynylene), and COHn, n = 4-0 species (methanol, hydroxymethyl, methoxy, formaldehyde, hydroxymethylene, formyl, isoformyl, and carbon monoxide) are also presented. The ATcT thermochemistry of carbon dioxide, water, hydroxyl, and carbon, oxygen, and hydrogen atoms is also included, together with the sequential BDEs of CO2 and H2O. The provenances of the ATcT enthalpies of formation, which are quite distributed and involve a large number of relevant determinations, are analyzed by variance decomposition and discussed in terms of principal contributions. The underlying reasons for periodic appea...Continue Reading
References
Oct 21, 2000·Faraday Discussions·T BaerC Y Ng
May 1, 2001·Physical Review Letters·K M WeitzelC Y Ng
Jun 25, 2005·The Journal of Chemical Physics·K-C Lau, C Y Ng
Oct 1, 1960·Proceedings of the National Academy of Sciences of the United States of America·E ZuckerkandlL Pauling
May 26, 2006·The Journal of Physical Chemistry. a·Branko RuscicJoe V Michael
Jul 15, 2006·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Gyula TasiJohn F Stanton
Jul 26, 2006·The Journal of Chemical Physics·Matthew J NeeDaniel M Neumark
Sep 27, 2006·The Journal of Chemical Physics·A M SchulenburgF Merkt
Nov 23, 2006·The Journal of Chemical Physics·Pavlo MaksyutenkoOleg V Boyarkin
Dec 15, 2006·The Journal of Physical Chemistry. a·Andras BodiTomas Baer
Jan 5, 2007·The Journal of Physical Chemistry. a·Myrna H MatusDavid A Dixon
Mar 9, 2007·The Journal of Chemical Physics·Larry A CurtissKrishnan Raghavachari
Aug 21, 2007·The Journal of Chemical Physics·Amir KartonJan M L Martin
Dec 1, 2007·The Journal of Physical Chemistry. a·Minh Tho NguyenDavid A Dixon
Dec 1, 2007·The Journal of Physical Chemistry. a·Michael E HardingHans-Joachim Werner
Jun 13, 2008·Nature·Markku Räsänen
Jun 13, 2008·Nature·Peter R SchreinerAttila G Császár
Aug 9, 2008·Angewandte Chemie·Götz Bucher
Aug 22, 2008·The Journal of Physical Chemistry. a·Amir KartonJan M L Martin
Dec 3, 2008·The Journal of Chemical Physics·David FellerDavid A Dixon
Apr 2, 2009·The Review of Scientific Instruments·Andras BodiTomas Baer
Jul 3, 2009·The Journal of Physical Chemistry. a·Amir KartonJan M L Martin
Feb 16, 2010·Faraday Discussions·Hendrick L Bethlem, Wim Ubachs
Nov 26, 2010·The Journal of Physical Chemistry. a·S Joseph, A J C Varandas
Dec 7, 2010·The Journal of Physical Chemistry. a·William R StevensTomas Baer
Jun 21, 2011·Physical Chemistry Chemical Physics : PCCP·Sampada BorkarAndras Bodi
Feb 23, 2012·Nature Chemistry·Sason ShaikPhilippe C Hiberty
Mar 3, 2012·The Journal of Chemical Physics·E KamarchikA I Krylov
Mar 3, 2012·The Journal of Chemical Physics·M RyazanovH Reisler
Jul 13, 2012·The Journal of Physical Chemistry. a·Daniel P TaborJohn F Stanton
Jan 31, 2013·Angewandte Chemie·Sason ShaikRoald Hoffmann
Apr 11, 2013·The Journal of Physical Chemistry. a·Michael J Pilling
Apr 26, 2013·The Journal of Chemical Physics·Jon M MatxainMario Piris
Apr 30, 2013·The Journal of Physical Chemistry. a·Hyunwoo LeeJohn F Stanton
May 1, 2013·Angewandte Chemie·Gernot Frenking, Markus Hermann
May 1, 2013·Angewandte Chemie·David DanovichRoald Hoffmann
Jul 10, 2013·The Journal of Physical Chemistry. a·Branko Ruscic
Oct 19, 2013·The Journal of Physical Chemistry. a·N LeplatM J Rossi
May 2, 2014·Chemistry : a European Journal·David DanovichSason Shaik
Jan 14, 2014·Journal of Chemical Theory and Computation·Lu T Xu, Thom H Dunning
Jan 11, 2011·Journal of Chemical Theory and Computation·Peifeng SuPhilippe C Hiberty
Aug 1, 2008·Journal of Chemical Theory and Computation·Gábor CzakóWesley D Allen
Citations
Jan 15, 2016·The Journal of Physical Chemistry. a·Hongyan WangHenry F Schaefer
Jan 13, 2016·Chemistry : a European Journal·Markus Hermann, Gernot Frenking
Jan 9, 2016·Chemistry : a European Journal·Wenli Zou, Dieter Cremer
Oct 9, 2015·The Journal of Physical Chemistry. a·Thanh L NguyenJohn F Stanton
Sep 22, 2015·Journal of the American Chemical Society·Allan M OliveiraW Carl Lineberger
Oct 21, 2015·The Journal of Physical Chemistry. a·Thomas C Allison, Donald R Burgess
Apr 17, 2016·The Journal of Chemical Physics·O KrechkivskaT W Schmidt
Apr 5, 2016·The Journal of Physical Chemistry. a·Olga V Dorofeeva, Oxana N Ryzhova
Apr 18, 2015·The Journal of Physical Chemistry. a·Christopher J AnnesleyRobert S Tranter
Jun 10, 2016·The Journal of Chemical Physics·Nitai SylvetskyJan M L Martin
Aug 3, 2016·The Journal of Physical Chemistry. a·Heng Wang, Joseph W Bozzelli
Oct 4, 2016·The Journal of Organic Chemistry·Zhe LiWeston Thatcher Borden
Dec 13, 2016·The Journal of Physical Chemistry. a·Roger G LettermanCharles Edwin Webster
Jan 27, 2017·Physical Chemistry Chemical Physics : PCCP·Inna N KolesnikovaLeonid A Aslanov
Jan 13, 2017·Journal of Chemical Theory and Computation·Lan ChengJohn F Stanton
Mar 28, 2017·Physical Chemistry Chemical Physics : PCCP·Yih-Chung ChangC Y Ng
May 19, 2017·The Journal of Physical Chemistry. a·Jessica P PorterfieldG Barney Ellison
May 2, 2017·The Journal of Physical Chemistry. a·Jason M Hudzik, Joseph W Bozzelli
Aug 13, 2015·Physical Chemistry Chemical Physics : PCCP·Andras BodiJames P Kercher
Sep 13, 2017·Physical Chemistry Chemical Physics : PCCP·A S SemenikhinA M Mebel
Jan 10, 2019·Journal of Computational Chemistry·Detlev Conrad MielczarekLaurent Catoire
Feb 21, 2019·Journal of Computational Chemistry·Hieu Thanh NguyenLam Kim Huynh
Oct 4, 2019·Physical Chemistry Chemical Physics : PCCP·Xiangkun WuAndras Bodi
Apr 23, 2020·MBio·Cedric Jasper HahnGunter Wegener
Feb 18, 2016·Chemistry : a European Journal·Sason ShaikPhilippe C Hiberty
Apr 3, 2018·Journal of Computational Chemistry·E F V de Carvalho, O Roberto-Neto
Sep 9, 2018·The Journal of Chemical Physics·Michael N R AshfoldXueming Yang
Sep 9, 2018·The Journal of Chemical Physics·Matthew BainMichael N R Ashfold
May 1, 2019·Physical Chemistry Chemical Physics : PCCP·A Hult RoosR Feifel
Mar 3, 2019·The Journal of Chemical Physics·Thanh Lam NguyenJohn F Stanton
Oct 17, 2017·The Journal of Chemical Physics·Subha PratiharWilliam L Hase
Feb 1, 2018·Physical Chemistry Chemical Physics : PCCP·Xiangkun WuBing Yan
Oct 23, 2017·The Journal of Chemical Physics·Thanh Lam Nguyen, John F Stanton
Jul 3, 2020·The Journal of Chemical Physics·Ge SunJingsong Zhang
Sep 17, 2020·The Journal of Chemical Physics·Wolfgang DomckeCody W Schlenker
Feb 28, 2021·Journal of Molecular Modeling·Ikechukwu Ogadimma AlisiSulaiman Ola Idris
Mar 23, 2021·Astrobiology·Andres Jaramillo-BoteroJonathan Lunine
Sep 21, 2018·The Journal of Physical Chemistry. a·Surja B GhaleKent M Ervin
Jul 21, 2017·The Journal of Physical Chemistry. a·David FellerBranko Ruscic
Aug 3, 2018·The Journal of Physical Chemistry. a·John A Bumpus
Sep 8, 2017·The Journal of Physical Chemistry. a·P Bryan ChangalaBranko Ruscic
Sep 2, 2016·The Journal of Physical Chemistry. a·J M Simmie, J N Sheahan
Aug 20, 2019·The Journal of Physical Chemistry. a·Suarwee SnitsiriwatJoseph W Bozzelli
Jun 13, 2019·Chemical Reviews·Cristina PuzzariniVincenzo Barone
May 21, 2020·The Journal of Physical Chemistry. a·Jason M HudzikEli Ruckenstein
May 9, 2019·Chemical Reviews·Seihwan AhnMu-Hyun Baik
Jun 28, 2019·The Journal of Physical Chemistry. a·Bradley K WelchBranko Ruscic
Apr 5, 2018·The Journal of Physical Chemistry. a·Juan Z DávalosMaria D M C Ribeiro da Silva
Mar 23, 2019·The Journal of Physical Chemistry. a·David FellerBranko Ruscic