Year |
Citation |
Score |
2019 |
Brown TM, Gillespie BR, Rothrock MM, Ranieri AJ, Schueneman MK, Heard GL, Setser DW, Holmes BE. Unimolecular HBr and HF Elimination Reactions of Vibrationally Excited CHCHBr and CDCHFBr: Identification of the 1,1-HBr Elimination Reaction from CDCHFBr and Search for the CD(F)C:HBr Adduct. The Journal of Physical Chemistry. A. PMID 31513404 DOI: 10.1021/Acs.Jpca.9B07029 |
0.733 |
|
2019 |
Gillespie BR, Patel CA, Rothrock MM, Heard GL, Setser DW, Holmes BE. Experimental and Computational Studies of Unimolecular 1,1-HX (X = F, Cl) Elimination Reactions of CDCHFCl: The Role of Carbene:HF and HCl Adducts in the Exit Channel of RCHFCl and RCHCl Reactions. The Journal of Physical Chemistry. A. PMID 30841697 DOI: 10.1021/Acs.Jpca.9B00779 |
0.719 |
|
2018 |
Brown TM, Gillespie BR, Smith CA, Nestler MJ, Heard GL, Setser DW, Holmes BE. Analysis of the Five Unimolecular Reaction Pathways of CDClCHFCl with Emphasis on CDCl(F)C: and CDCl(Cl)C: Formed by 1,1-HCl and 1,1-HF Elimination. The Journal of Physical Chemistry. A. PMID 30261723 DOI: 10.1021/Acs.Jpca.8B06680 |
0.698 |
|
2017 |
Smith CA, Gillespie BR, Heard GL, Setser DW, Holmes BE. The Unimolecular Reactions of CF3CHF2 Studied by Chemical Activation: Assignment of Rate Constants and Threshold Energies to the 1,2-H-Atom Transfer, 1,1-HF Elimination and 1,2-HF Elimination Reactions and the Dependence of Threshold Energies on the Number of F-Atom Substituents in the Fluoroethane Molecules. The Journal of Physical Chemistry. A. PMID 28926250 DOI: 10.1021/Acs.Jpca.7B06769 |
0.717 |
|
2016 |
Smith CA, Heard GL, Setser DW, Holmes BE. Reinvestigation of the Unimolecular Reactions of CHF2CHF2: Identification of the 1,1-HF Elimination Component from Addition of CHF2CF to trans-2-Butene. The Journal of Physical Chemistry. A. PMID 27798960 DOI: 10.1021/Acs.Jpca.6B07744 |
0.706 |
|
2016 |
Larkin AC, Nestler MJ, Smith CA, Heard GL, Setser DW, Holmes BE. A Chemical Activation Study of the Unimolecular Reactions of CD3CD2CHCl2 and CHCl2CHCl2 with Analysis of the 1,1-HCl Elimination Pathway. The Journal of Physical Chemistry. A. PMID 27690445 DOI: 10.1021/Acs.Jpca.6B07368 |
0.725 |
|
2016 |
Kim J, Brandt LM, Heard GL, Holmes BE. Computational study of the threshold energy for the 1,2-interchange of X and R (X, R = halogens, pseudohalogens, and monovalent hydrocarbon groups) on CH2XCH2R Canadian Journal of Chemistry. 94: 1038-1043. DOI: 10.1139/Cjc-2016-0293 |
0.49 |
|
2015 |
Brown TM, Nestler MJ, Rossabi SM, Heard GL, Setser DW, Holmes BE. Characterization of the 1,1-HCl Elimination Reaction of Vibrationally Excited CD3CHFCl Molecules and Assignment of Threshold Energies for 1,1-HCl and 1,2-DCl plus 1,1-HF and 1,2-DF Elimination Reactions. The Journal of Physical Chemistry. A. 119: 9441-51. PMID 26291380 DOI: 10.1021/Acs.Jpca.5B06638 |
0.715 |
|
2015 |
Wormack LN, McGreal ME, McClintock CE, Heard GL, Setser DW, Holmes BE. Characterization of the 1,1-HF Elimination Reaction from the Competition between the 1,1-HF and 1,2-DF Unimolecular Elimination Reactions of CD3CD2CHF2. The Journal of Physical Chemistry. A. 119: 3887-96. PMID 25850812 DOI: 10.1021/Acs.Jpca.5B01129 |
0.698 |
|
2015 |
Rossabi SM, Smith KC, Heard GL, Holmes BE. Unimolecular Rate Constants for the HF and HCl Elimination Reactions from Chemically Activated CF2ClSH International Journal of Chemical Kinetics. DOI: 10.1002/Kin.20915 |
0.574 |
|
2014 |
Turpin MA, Smith KC, Heard GL, Setser DW, Holmes BE. Unimolecular reactions of 1,1,1-trichloroethane, 1,1,1-trichloropropane, and 3,3,3-trifluoro-1,1,1-trichloropropane: determination of threshold energies by chemical activation. The Journal of Physical Chemistry. A. 118: 9347-56. PMID 25203415 DOI: 10.1021/Jp507788V |
0.708 |
|
2014 |
McClintock CE, Smith KC, Heard GL, Setser DW, Holmes BE. Effects of CF(3) and CH(3) groups on the threshold energy for the unimolecular interchange reaction of Cl- and F-atoms in CF(3)CHFCH(2)Cl and CH(3)CHFCH(2)Cl. The Journal of Physical Chemistry. A. 118: 2886-96. PMID 24654826 DOI: 10.1021/Jp412299P |
0.747 |
|
2013 |
Tucker MK, Rossabi SM, McClintock CE, Heard GL, Setser DW, Holmes BE. Unimolecular isomerization of CH2FCD2Cl via the interchange of Cl and F atoms: assignment of the threshold energy to the 1,2-dyotropic rearrangement. The Journal of Physical Chemistry. A. 117: 6717-23. PMID 23837645 DOI: 10.1021/Jp4032767 |
0.738 |
|
2012 |
Solaka SA, Boshamer SE, Parworth CL, Heard GL, Setser DW, Holmes BE. Isomerisation of CF2ClCH2Cl and CFCl2CH2F by interchange of Cl and F atoms with analysis of the unimolecular reactions of both molecules. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 13: 869-78. PMID 22287121 DOI: 10.1002/Cphc.201100568 |
0.731 |
|
2011 |
Parworth CL, Tucker MK, Holmes BE, Heard GL. QTAIM analysis of the HF, HCl, HBr, and HOH elimination reactions of halohydrocarbons and halohydroalcohols. The Journal of Physical Chemistry. A. 115: 13133-8. PMID 21967599 DOI: 10.1021/Jp2053458 |
0.437 |
|
2011 |
Enstice EC, Duncan JR, Setser DW, Holmes BE. Unimolecular reactions in the CF3CH2Cl ↔ CF2ClCH2F system: isomerization by interchange of Cl and F atoms. The Journal of Physical Chemistry. A. 115: 1054-62. PMID 21244059 DOI: 10.1021/Jp108955M |
0.717 |
|
2010 |
Duncan JR, Heard GL, Holmes BE. Theoretical investigation of 1,2-interchange of a chlorine atom and methyl group in 1,1-dichloroacetone. The Journal of Physical Chemistry. A. 114: 12992-7. PMID 21105681 DOI: 10.1021/Jp1072582 |
0.492 |
|
2010 |
Lisowski CE, Duncan JR, Ranieri AJ, Heard GL, Setser DW, Holmes BE. Isomerization of neopentyl chloride and neopentyl bromide by a 1,2-Interchange of a halogen atom and a methyl group Journal of Physical Chemistry A. 114: 10395-10402. PMID 20809644 DOI: 10.1021/Jp1047166 |
0.648 |
|
2010 |
Duncan JR, Roach MS, Stiles BS, Holmes BE. Unimolecular rate constant and threshold energy for the HF elimination from chemically activated CF3CHFCF3. The Journal of Physical Chemistry. A. 114: 6996-7002. PMID 20536197 DOI: 10.1021/Jp100195E |
0.541 |
|
2010 |
Friederich L, Duncan JR, Heard GL, Setser DW, Holmes BE. Unimolecular reactions of CH(2)BrCH(2)Br, CH(2)BrCH(2)Cl, and CH(2)BrCD(2)Cl: identification of the Cl-Br interchange reaction. The Journal of Physical Chemistry. A. 114: 4138-47. PMID 20218724 DOI: 10.1021/Jp9116134 |
0.715 |
|
2010 |
Duncan JR, Solaka SA, Setser DW, Holmes BE. Unimolecular HCl and HF elimination reactions of 1,2-dichloroethane, 1,2-difluoroethane, and 1,2-chlorofluoroethane: assignment of threshold energies. The Journal of Physical Chemistry. A. 114: 794-803. PMID 20039625 DOI: 10.1021/Jp908483M |
0.689 |
|
2010 |
Everett WC, Holmes BE, Heard GL. A computational study of the threshold energies of the 1,2-FCl interchange reaction of chlorofluoroethanes Canadian Journal of Chemistry. 88: 1112-1117. DOI: 10.1139/V10-088 |
0.335 |
|
2010 |
Friederich L, Duncan JR, Heard GL, Setser DW, Holmes BE. Unimolecular reactions of CH2BrCH2Br, CH 2BrCH2Cl, and CH2BrCD2Cl: Identification of the Cl-Br interchange reaction Journal of Physical Chemistry A. 114: 4138-4147. DOI: 10.1021/jp9116134 |
0.64 |
|
2010 |
Duncan JR, Solaka SA, Setser DW, Holmes BE. Unimolecular HCl and HF elimination reactions of 1,2-dichloroethane, 1,2-difluoroethane, and 1,2-chlorofluoroethane: Assignment of threshold energies Journal of Physical Chemistry A. 114: 794-803. DOI: 10.1021/jp908483m |
0.629 |
|
2009 |
Ferguson HA, Parworth CL, Holloway TB, Midgett AG, Heard GL, Setser DW, Holmes BE. Characterization of the unimolecular water elimination reaction from 1-propanol, 3,3,3-propan-1-ol-d3, 3,3,3-trifluoropropan-1-ol, and 3-chloropropan-1-ol. The Journal of Physical Chemistry. A. 113: 10013-23. PMID 19702256 DOI: 10.1021/Jp905012R |
0.724 |
|
2009 |
Ferguson HA, Parworth CL, Holloway TB, Midgett AG, Heard GL, Setser DW, Holmes BE. Characterization of the unimolecular water elimination reaction from 1-propanol, 3,3,3-propan-l-ol-d3, 3,3,3-trifluoropropan-l-ol, and 3-chloropropan-l-o1 Journal of Physical Chemistry A. 113: 10013-10023. DOI: 10.1021/jp905012r |
0.45 |
|
2008 |
Zaluzhna O, Simmons JG, Setser DW, Holmes BE. Unimolecular reactions of CF2ClCFClCH2F and CF2ClCF2CH2Cl: observation of ClF interchange. The Journal of Physical Chemistry. A. 112: 12117-24. PMID 18983135 DOI: 10.1021/Jp806732E |
0.782 |
|
2008 |
Zaluzhna O, Simmons JG, Heard GL, Setser DW, Holmes BE. Unimolecular elimination of HF and HCl from chemically activated CF3CFClCH2Cl. The Journal of Physical Chemistry. A. 112: 6090-7. PMID 18553952 DOI: 10.1021/Jp800488Q |
0.777 |
|
2008 |
Lisowski CE, Duncan JR, Heard GL, Setser DW, Holmes BE. Unimolecular reactions of chemically activated CF2BrCF2CH3 and CF2BrCF2CD3: evidence for 1,2-FBr interchange. The Journal of Physical Chemistry. A. 112: 441-7. PMID 18161953 DOI: 10.1021/Jp0758364 |
0.71 |
|
2008 |
Zaluzhna O, Simmons JG, Setser DW, Holmes BE. Unimolecular reactions of CF2CICFCICH2F and CF 2CICF2CH2Cl: Observation of CIF interchange Journal of Physical Chemistry A. 112: 12117-12124. DOI: 10.1021/jp806732e |
0.706 |
|
2008 |
Zaluzhna O, Simmons JG, Heard GL, Setser DW, Holmes BE. Unimolecular elimination of HF and HCl from chemically activated CF 3CFClCH2Cl Journal of Physical Chemistry A. 112: 6090-6097. DOI: 10.1021/jp800488q |
0.664 |
|
2008 |
Lisowski CE, Duncan JR, Heard GL, Setser DW, Holmes BE. Unimolecular reactions of chemically activated CF2BrCF 2CH3 and CF2BrCF2CD3: Evidence for 1,2-FBr interchange Journal of Physical Chemistry A. 112: 441-447. DOI: 10.1021/jp0758364 |
0.613 |
|
2007 |
Beaver MR, Simmons JG, Heard GL, Setser DW, Holmes BE. Unimolecular reactions including ClF interchange of vibrationally excited CF2ClCHFCH2CH3 and CF2ClCHFCD2CD3. The Journal of Physical Chemistry. A. 111: 8445-55. PMID 17685496 DOI: 10.1021/Jp071837K |
0.747 |
|
2007 |
Burgin MO, Jr JG, Heard GL, Setser DW, Holmes BE. Unimolecular reactions of vibrationally excited CF2ClCHFCH3 and CF2ClCHFCD3: evidence for the 1,2-FCl interchange pathway. The Journal of Physical Chemistry. A. 111: 2283-92. PMID 17388315 DOI: 10.1021/Jp066722F |
0.667 |
|
2007 |
Beaver MR, Simmons JG, Heard GL, Setser DW, Holmes BE. Unimolecular reactions including ClF interchange of vibrational excited CF2CICHFCH2CH3 and CF2CICHFCD 2CD3 Journal of Physical Chemistry A. 111: 8445-8455. DOI: 10.1021/jp071837k |
0.66 |
|
2007 |
Burgin MO, Simmons JG, Heard GL, Setser DW, Holmes BE. Unimolecular reactions of vibrationally excited CF2ClCHFCH 3 and CF2ClCHFCD3: Evidence for the 1,2-FCl interchange pathway Journal of Physical Chemistry A. 111: 2283-2292. DOI: 10.1021/jp066722f |
0.671 |
|
2006 |
Zhu L, Simmons JG, Burgin MO, Setser DW, Holmes BE. Rate constants and kinetic isotope effects for unimolecular 1,2-HX or DX (X = F or Cl) elimination from chemically activated CF3CFClCH3-d0, -d1, -d2, and -d3. The Journal of Physical Chemistry. A. 110: 1506-17. PMID 16435811 DOI: 10.1021/Jp053233R |
0.766 |
|
2006 |
Zhu L, Simmons JG, Burgin MO, Setser DW, Holmes BE. Rate constants and kinetic isotope effects for unimolecular 1,2-HX or DX (X = F or Cl) elimination from chemically activated CF 3CFClCH 3-d 0, -d 1, -d 2, and -d 3 Journal of Physical Chemistry A. 110: 1506-1517. DOI: 10.1021/jp053233r |
0.658 |
|
2005 |
Holmes DA, Holmes BE. Unimolecular rate constants, kinetic isotope effects and threshold energies for FH and FD elimination from CF3CHFCH3 and CF3CHFCD3. The Journal of Physical Chemistry. A. 109: 10726-33. PMID 16863121 DOI: 10.1021/Jp054536O |
0.616 |
|
2005 |
Ferguson JD, Johnson NL, Kekenes-Huskey PM, Everett WC, Heard GL, Setser DW, Holmes BE. Unimolecular rate constants for HX or DX elimination (X = F, Cl) from chemically activated CF3CH2CH2Cl, C2H5CH2Cl, and C2D5CH2Cl: threshold energies for HF and HCl elimination. The Journal of Physical Chemistry. A. 109: 4540-51. PMID 16833790 DOI: 10.1021/jp040735g |
0.619 |
|
2003 |
Beaver MR, Heard GL, Holmes BE. Theoretical calculations of product percentage yields for the thermal decomposition of 2-chloro-1,1-difluoroethene Tetrahedron Letters. 44: 7265-7268. DOI: 10.1016/S0040-4039(03)01883-5 |
0.5 |
|
2002 |
Martell JM, Beaton PT, Holmes BE. Comparisons between density functional theory and conventional ab initio methods for 1,2-elimination of HF from 1,1,1-trifluoroethane: Test case study for HF elimination from fluoroalkanes Journal of Physical Chemistry A. 106: 8471-8478. DOI: 10.1021/Jp020931S |
0.432 |
|
2001 |
Heard GL, Holmes BE. 1,2-FCl rearrangement as an intermediate step in the unimolecular 1,3-HCI elimination from chlorofluoropropanesf Journal of Physical Chemistry A. 105: 1622-1625. DOI: 10.1021/Jp0025126 |
0.498 |
|
2001 |
Burgin MO, Heard GL, Martell JM, Holmes BE. Unimolecular reaction kinetics of CF2ClCF2CH3 and CF2ClCF2CD3: Experimental evidence for a novel 1,2-FCl rearrangement pathway Journal of Physical Chemistry A. 105: 1615-1621. DOI: 10.1021/Jp002511D |
0.401 |
|
1999 |
Smith SR, Holmes BE. Substituent Effects on the Disproportionation-Combination Rate Constant Ratios for Gas-Phase Halocarbon Radicals. IV. Reactions of ·CF3+ CF3CH2CF2· and CF3CH2CF2· + CF3CH2CF2· International Journal of Chemical Kinetics. 31: 237-243. |
0.318 |
|
1998 |
Ferguson HA, Ferguson JD, Holmes BE. Threshold energies and unimolecular rate constants for elimination of HF from chemically activated CF3CH2CH3 and CF3CH2CF3: Effect of CH3 and CF3 substituents at the β-carbon and implications about the transition state Journal of Physical Chemistry A. 102: 5393-5397. DOI: 10.1021/Jp972854K |
0.57 |
|
1997 |
McDoniel JB, Holmes BE. Threshold energy and unimolecular rate constant for elimination of HF from chemically activated CF3CF2CH3: Effect of the CF3 substituent on the α-carbon Journal of Physical Chemistry A. 101: 1334-1337. DOI: 10.1021/Jp963032A |
0.543 |
|
1996 |
McDoniel JB, Holmes BE. Substituent effects and threshold energies for the unimolecular elimination of HCl (DCl) and HF (DF) from chemically activated CFCl2CH3 and CFCl2CD3 Journal of Physical Chemistry. 100: 3044-3050. DOI: 10.1021/Jp9523128 |
0.511 |
|
1996 |
Mcdowell DR, Holmes BE. Substituent effects on the disproportionation-combination rate constant ratios for gas-phase halocarbon radicals. Part III: Reactions of CF3 + CF3CH2CHCF3 and CF3CH2CHCF3 + CF3CH2CHCF3 International Journal of Chemical Kinetics. 28: 109-114. |
0.356 |
|
1996 |
McDowell DR, Weston J, Holmes BE. Substituent effects on the disproportionation-combination rate constant ratios for gas-phase halocarbon radicals. II. Reactions of · CF3 + CF3CH2CH2 · and CF3CH2CH2· + CF3CH2CH2· International Journal of Chemical Kinetics. 28: 61-68. |
0.331 |
|
1992 |
Holmes BE, Rakestraw DJ. An experimental estimate of the threshold barrier for the 1,2-fluorine atom migration in 1,1,1-trifluoromethylcarbene Journal of Physical Chemistry. 96: 2210-2216. DOI: 10.1021/J100184A034 |
0.562 |
|
1991 |
Rakestraw DJ, Holmes BE. Unimolecular rate constants for chemically activated 1,1,1-trifluoro-2-chloroethane: A competitive three-channel system Journal of Physical Chemistry. 95: 3968-3975. DOI: 10.1021/J100163A016 |
0.504 |
|
1990 |
Jones Y, Holmes BE, Duke DW, Tipton DL. Threshold energies and substituent effects for unimolecular elimination of HCl (DCl) and HF (DF) from chemically activated CF2ClCH3 and CF2ClCD3 Journal of Physical Chemistry. 94: 4957-4963. |
0.312 |
|
1987 |
Holmes BE, Rakestraw DJ. Disproportionation-combination rate constant ratios for haloalkyl radicals: Evidence for heterogeneous disproportionation International Journal of Chemical Kinetics. 19: 401-413. DOI: 10.1002/Kin.550190503 |
0.392 |
|
1978 |
Holmes BE, Setser DW. Energy disposal by the four-centered unimolecular hydrogen chloride elimination reaction Journal of Physical Chemistry. 82: 2461-2468. |
0.345 |
|
1975 |
Holmes BE, Setser DW. Energy disposal in unimolecular reactions. Four-centered elimination of hydrochloric acid The Journal of Physical Chemistry. 79: 1320-1322. DOI: 10.1021/j100580a020 |
0.331 |
|
1975 |
Holmes BE, Setser DW. Energy disposal in unimolecular reactions. Four-centered elimination of HCl [1] Journal of Physical Chemistry. 79: 1320-1322. |
0.402 |
|
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