Bond dissociation energies of C10 and C18 methyl esters from local multireference averaged-coupled pair functional theory

The Journal of Physical Chemistry. a
Victor B OyeyemiEmily A Carter

Abstract

We previously developed a fast, local, reduced scaling Cholesky-decomposed multireference averaged-coupled pair functional (CD-LMRACPF2) method, which takes advantage of the locality of dynamic correlation and numerical approximations such as Cholesky decomposition and integral screening. Motivated by the desire to study large biodiesel methyl ester molecules, here we validate CD-LMRACPF2 for the computation of bond dissociation energies (BDEs) in a suite of oxygenated molecules, and show that the low-cost method is very accurate compared to the conventional variant. We then demonstrate the power of CD-LMRACPF2 for fast and accurate computation of energies of molecules containing up to 13 second-row atoms within a polarized triple-ζ (cc-pVTZ) basis set. We use biodiesel methyl esters as a chemically interesting model system and furnish BDEs of C10 and C18 methyl esters, with the latter performed within a cc-pVDZ basis set. We describe trends in the BDEs and explain how structural (isomeric) differences affect BDEs, as well as discuss implications of BDE trends for biodiesel physical and chemical properties.

References

Jan 6, 2006·The Journal of Chemical Physics·Joseph E SubotnikMartin Head-Gordon
Feb 8, 2006·The Journal of Chemical Physics·Filipp Furche, John P Perdew
Sep 1, 2006·The Journal of Chemical Physics·Joseph E SubotnikMartin Head-Gordon
Jun 17, 2008·The Journal of Chemical Physics·Tsz S ChweeEmily A Carter
Jul 16, 2008·The Journal of Chemical Physics·Francesco AquilanteHenrik Koch
Jun 3, 2009·The Journal of Chemical Physics·Jan ZienauChristian Ochsenfeld
Jun 6, 2009·Journal of Computational Chemistry·Francesco AquilanteRoland Lindh
Feb 23, 2010·The Journal of Chemical Physics·Tsz S Chwee, Emily A Carter
Oct 21, 2011·The Journal of Chemical Physics·Thomas B Adler, Hans-Joachim Werner
Nov 5, 2011·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Victor B OyeyemiEmily A Carter
Dec 24, 2011·Annals of the New York Academy of Sciences·B M Duggar
Feb 24, 2012·Physical Chemistry Chemical Physics : PCCP·David B Krisiloff, Emily A Carter
Aug 3, 2012·The Journal of Chemical Physics·Edward G HohensteinTodd J Martínez
Dec 20, 2012·The Journal of Chemical Physics·Robert M ParrishC David Sherrill
Dec 20, 2012·The Journal of Chemical Physics·Ida-Marie HøyvikPoul Jørgensen
Jan 10, 2013·Annual Review of Physical Chemistry·Charles K Westbrook
Jan 25, 2013·The Journal of Chemical Physics·Christoph Riplinger, Frank Neese
Apr 5, 2013·Journal of Computational Chemistry·Ida-Marie HøyvikPoul Jørgensen
Jun 1, 2010·Combustion and Flame·Sarah BaxFrédérique Battin-Leclerc
Jan 1, 2011·Proceedings of the Combustion Institute·Olivier HerbinetFrédérique Battin-Leclerc
Oct 15, 2013·The Journal of Chemical Physics·Christoph RiplingerFrank Neese
Dec 11, 2013·The Journal of Chemical Physics·Simon A MaurerChristian Ochsenfeld
Mar 14, 2014·The Journal of Physical Chemistry. a·Victor B OyeyemiEmily A Carter

❮ Previous
Next ❯

Citations

Nov 18, 2015·Journal of Chemical Theory and Computation·David B KrisiloffEmily A Carter
May 19, 2017·The Journal of Physical Chemistry. a·Jessica P PorterfieldG Barney Ellison
May 24, 2019·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Wahyu Aji Eko PrabowoHermawan Kresno Dipojono
Apr 10, 2020·The Journal of Chemical Physics·Hans LischkaZhiyong Zhang
Apr 27, 2019·Journal of the American Chemical Society·Dongyoung KimPatrick L Holland

❮ Previous
Next ❯

Related Concepts

Related Feeds

Biofuels (ASM)

Biofuels are produced through contemporary processes from biomass rather than geological processes involved in fossil fuel formation. Examples include biodiesel, green diesel, biogas, etc. Discover the latest research on biofuels in this feed.