Format
Sort by

Send to

Choose Destination

Links from PubMed

Items: 1 to 20 of 215

1.

Hydrogen abstraction from n-butanol by the methyl radical: high level ab initio study of abstraction pathways and the importance of low energy rotational conformers.

Katsikadakos D, Hardalupas Y, Taylor AM, Hunt PA.

Phys Chem Chem Phys. 2012 Jul 21;14(27):9615-29. doi: 10.1039/c2cp24074b. Epub 2012 Jun 13.

PMID:
22692370
3.

Gas-phase kinetics study of reaction of OH radical with CH3NHNH2 by second-order multireference perturbation theory.

Sun H, Zhang P, Law CK.

J Phys Chem A. 2012 May 31;116(21):5045-56. doi: 10.1021/jp3021529. Epub 2012 May 16.

PMID:
22545789
5.

Thermochemistry of radicals formed by hydrogen abstraction from 1-butanol, 2-methyl-1-propanol, and butanal.

Papajak E, Seal P, Xu X, Truhlar DG.

J Chem Phys. 2012 Sep 14;137(10):104314. doi: 10.1063/1.4742968.

PMID:
22979866
6.

Hydrogen abstraction from n-butyl formate by H˙ and HO₂˙.

Kopp WA, Langer RT, Döntgen M, Leonhard K.

J Phys Chem A. 2013 Aug 8;117(31):6757-70. doi: 10.1021/jp4063675. Epub 2013 Jul 24. Erratum in: J Phys Chem A. 2013 Sep 5;117(35):8492-3.

PMID:
23822586
7.

Conformation-dependent ˙OH/H2O2 hydrogen abstraction reaction cycles of Gly and Ala residues: a comparative theoretical study.

Owen MC, Szori M, Csizmadia IG, Viskolcz B.

J Phys Chem B. 2012 Jan 26;116(3):1143-54. doi: 10.1021/jp2089559. Epub 2012 Jan 10.

PMID:
22168541
8.

Electron propagator theory study of N-/O-methylglycine conformers.

Tian SX.

J Chem Phys. 2005 Dec 22;123(24):244310.

PMID:
16396540
10.

High-level ab initio studies of hydrogen abstraction from prototype hydrocarbon systems.

Temelso B, Sherrill CD, Merkle RC, Freitas RA Jr.

J Phys Chem A. 2006 Sep 28;110(38):11160-73.

PMID:
16986851
11.

CH3NHNH2 + OH reaction: mechanism and dynamics studies.

Liu HX, Wang Y, Yang L, Liu JY, Gao H, Li ZS, Sun CC.

J Comput Chem. 2009 Nov 15;30(14):2194-204. doi: 10.1002/jcc.21228.

PMID:
19242961
12.

Allylic hydrogen abstraction II. H-abstraction from 1,4 type polyalkenes as a model for free radical trapping by polyunsaturated fatty acids (PUFAs).

Szori M, Abou-Abdo T, Fittschen C, Csizmadia IG, Viskolcz B.

Phys Chem Chem Phys. 2007 Apr 28;9(16):1931-40. Epub 2007 Feb 21.

PMID:
17431521
13.

An ab initio/rice--Ramsperger--Kassel--Marcus study of the reactions of propenols with OH. Mechanism and kinetics of H abstraction channels.

Zhou CW, Mebel AM, Li XY.

J Phys Chem A. 2009 Oct 8;113(40):10667-77. doi: 10.1021/jp903103s.

PMID:
19746962
14.

Reaction of phenyl radical with propylene as a possible source of indene and other polycyclic aromatic hydrocarbons: an ab initio/RRKM-ME study.

Kislov VV, Mebel AM, Aguilera-Iparraguirre J, Green WH.

J Phys Chem A. 2012 Apr 26;116(16):4176-91. doi: 10.1021/jp212338g. Epub 2012 Apr 13.

PMID:
22468969
15.

An assessment of theoretical procedures for predicting the thermochemistry and kinetics of hydrogen abstraction by methyl radical from benzene.

Hemelsoet K, Moran D, Van Speybroeck V, Waroquier M, Radom L.

J Phys Chem A. 2006 Jul 20;110(28):8942-51.

PMID:
16836458
16.

Barrier heights for H-atom abstraction by H*O2 from n-butanol--a simple yet exacting test for model chemistries?

Black G, Simmie JM.

J Comput Chem. 2010 Apr 30;31(6):1236-48. doi: 10.1002/jcc.21410.

PMID:
19882733
18.

Pulsed laser photolysis and quantum chemical-statistical rate study of the reaction of the ethynyl radical with water vapor.

Carl SA, Nguyen HM, Elsamra RM, Nguyen MT, Peeters J.

J Chem Phys. 2005 Mar 15;122(11):114307.

PMID:
15836215
19.

Intramolecular hydrogen bonding and hydrogen atom abstraction in gas-phase aliphatic amine radical cations.

Hammerum S, Nielsen CB.

J Phys Chem A. 2005 Dec 29;109(51):12046-53.

PMID:
16366660
20.

Kinetics and thermochemistry of 2,5-dimethyltetrahydrofuran and related oxolanes: next next-generation biofuels.

Simmie JM.

J Phys Chem A. 2012 May 10;116(18):4528-38. doi: 10.1021/jp301870w. Epub 2012 Apr 26.

PMID:
22494635
Items per page

Supplemental Content

Write to the Help Desk