Attachment 2 Sample Template for Summary Report.pdf

Final report for Chemical Kinetics Abstracting Order of 06/22/2006

Date: 09/04/2006

I. Bibliographic list of all articles that were abstracted.

45 articles were abstracted:

# SQUIB Authors Journal Title

2004DEB/

LOR10302

-10310 de Bruin, T.JM.;

Lorant, F.; Toulhoat, H.; Goddard, W.A.

J. Phys. Chem. A 108, 10302-10310 (2004)

Reaction kinetics of a selected number of elementary processes involved in the thermal decomposition of 9-methylphenanthrene using density functional theory

2005CAR/

NGU1143

Carl, S.A.; Nguyen, H.MT.; Elsamra, R.MI.; Nguyen, M.T.; Peeters, J.;

J. Chem. Phys. 122, 114307 (2005)

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

2005DON/

DIN20432

Dong, H.; Ding, Y.H.; Sun, C.C.;

J. Chem. Phys. 122, 204321 (2005)

C2H+H2CO: A new route for formaldehyde removal

6 2005DON/

DIN64303

Dong, H.; Ding, Y.H.; Sun, C.C.;

J. Chem. Phys. 122, 64303 (2005)

Radical-molecule reaction C3H+H2O: A mechanistic study

7 2005FEL/

WID34304

Feldmann, M.T.;

Widicus, S.L.;

Blake, G.A.; Kent, D.R.; Goddard, W.A.;

J. Chem. Phys. 123, 34304 (2005)

Aminomethanol water elimination:

Theoretical examination

2004AND/

HUA11537

-11544

Anderson, R.S.;

Huang, L.; Iannone, R.; Thompson, A.E.;

Rudolph, J.;

J. Phys. Chem. A 108, 11537-11544 (2004)

Carbon kinetic isotope effects in the gas phase reactions of light alkanes and ethene with the OH radical at 296 +/- 4 K

2004CHI/

NIZ10770-

10782

Chikan, V.;

Nizamov, B.; Leone, S.R.;

J. Phys. Chem. A 108, 10770-10782 (2004)

Product state distributions of vibrationally excited CO(v) for the CH((XII)-I-2) and CH(A(2)Delta) channels of the C2H+O(P-3) reaction

2004KRA/

CHE11526

-11536

Krasnoperov, L.N.;

Chesnokov, E.N.;

Stark, H.;

Ravishankara, A.R.;

J. Phys. Chem. A 108, 11526-11536 (2004)

Unimolecular dissociation of formyl radical, HCO -> H plus CO, studied over 1-100 bar pressure range

2004PAR/

JON10688

-10697

Park, J.; Jongsma, C.G.; Zhang, R.Y.;

North, S.W.;

J. Phys. Chem. A 108, 10688-10697 (2004)

OH/OD initiated oxidation of isoprene in the presence of O-2 and

NO

2004WAL/

HUR1133

3-11338

Wallington, T.J.;

Hurley, M.D.;

Nielsen, O.J.;

Andersen, M.PS.;

J. Phys. Chem. A 108, 11333-11338 (2004)

Atmospheric chemistry of CF3CFHCF2OCF3 and CF3CFHCF2OCF2H: Reaction with Cl atoms and OH radicals, degradation mechanism, and global warming potentials

2005ADA/

HAC11430

Adam, L.; Hack, W.;

Zhu, H.; Qu, Z.W.;

Schinke, R.;

J. Chem. Phys. 122, 114301 (2005)

Experimental and theoretical investigation of the reaction NH(X-3 Sigma(-))+H(S-2)-> N(S-4)+H-2 (X-1 Sigma(+)(g))

2005AND/

NIE1849-

Andersen, M.PS.;

Nielsen, O.J.;

Hurley, M.D.; Ball, J.C.; Wallington, T.J.; Ellis, D.A.;

Martin, J.W.;

Mabury, S.A.;

J. Phys. Chem. A 109, 1849-1856 (2005)

Atmospheric chemistry of 4 : 2 fluorotelomer alcohol (n- C4F9CH2CH2OH): Products and mechanism of Cl atom initiated oxidation in the presence of NOx

15 2005ARS/

BAR66-73

Arsene, C.; Barnes, I.; Becker, K.H.;

Benter, T.;

Inter. J. Chem. Kinet.

37, 66-73 (2005)

Gas-phase reaction of Cl with dimethyl sulfide: Temperature and oxygen partial pressure dependence of the rate coefficient

2005CAB/

VIL1935-

Cabanas, B.;

Villanueva, F.;

Martin, P.; Baeza, M.T.; Salgado, S.;

Jimenez, E.;

Atmos. Environ. 39, 1935-1944 (2005)

Study of reaction processes of furan and some furan derivatives initiated by Cl atoms

2005CAO/

ZHU489-

Cao, W.L.; Zhuang, X.X.; Yang, Z.Y.;

Zhang, X.F.; Zhang, J.C.;

Chem. J. Chin. Univ.

26, 489-492 (2005)

Theoretical studies on mechanism of hydroxylation of phenol for producing diphonols

2005CAR/

DEA995-

Carstensen, H.H.;

Dean, A.M.;

Proc. Combust. Inst.

30, 995-1003 (2005)

Rate constants for the abstraction reactions RO2 + C2H6; R = H, CH3, and C2H5

2005CIM/

RAY6540-

Cimas, A.; Rayon, V.M.; Aschi, M.;

Barrientos, C.;

Sordo, J.A.; Largo, A.;

J. Phys. Chem. A 109, 6540-6548 (2005)

A computational study of the reaction of ground-state nitrogen atoms with chloromethyl radicals

2005DIL/V

ER1187-

Dils, B.;

Vertommen, J.;

Carl, S.A.;

Vereecken, L.;

Peeters, J.;

Phys. Chem. Chem.

Phys. 7, 1187-1193 (2005)

The kinetics of the CF3+CF3 and CF3+Fcombination reactions at 290 K and at He-pressures of approximate to 1-6 Torr

22 2005LI/LI3

166-3173

Li, Y.Z.; Li, H.; Hou, H.; Wang, B.S.;

J. Phys. Chem. A 109, 3166-3173 (2005)

Computational study of the reaction of fluorine atom with acetone

2005LJU/

SAB157-

Ljubic, I.; Sabljic, A.; Chem. Phys. 309, 157-165 (2005)

Fluorocarbonyl oxide:

CASSCF/CASPT2 study of structure, cis effect and unimolecular decomposition paths

2005MER/

RAB1630-

Merrer, D.C.;

Rablen, P.R.

J. Org. Chem. 70, 1630-1635 (2005)

Dichlorocarbene addition to cyclopropenes: A computational study|

2005MEY/

HER4772-

Meyer, J.P.;

Hershberger, J.F.;

J. Phys. Chem. A 109, 4772-4776 (2005)

Kinetics of the HCCO+NO2 reaction

2001CAN/

DIL542-

Canosa-Mas, C.;

Dillon, T.J.;

Sidebottom, H.;

Thompson, K.C.;

Wayne, R.P.

Phys. Chem. Chem.

Phys.

A Study of the OH-Initiated Oxidation of Chlorinated Ethenes in the Gas Phase

2001CAN/

LEP6495-

Canosa, A.; Le Picard, S.D.;

Gougeon, S.;

Rebrion-Rowe, C.;

Travers, D.; Rowe, B.R.

J. Chem. Phys.

Rate Coefficients for the Reactions of Si(^3P_j) with C_2H_2 and C_2H_4: Experimental Results Down to 15K

28 2001CAR/I

NG93-98

Carl, S.A.; Ingham, T.; Moortgat, G.K.;

Crowley, J.N.

Chem. Phys. Lett.

OH Kinetics and Photochemistry of HNO3 in the Presence of Water Vapor

2001CAR/

SAN9222-

Cartas-Rosado, R.;

Santoyo, M.E.R.;

Alvarez-Idaboy, J.R.; Vivier-Bunge, A.

J. Phys. Chem. A:

Evidence of a Possible Cycloaddition Channel in the Ethene + NO_3 Reaction

2001CAR/

SUN10332

-10341

Carl, S.A.; Sun, Q.;

Peeters, J. J. Chem. Phys.

Laser-Induced Fluorescence of Nascent CH from Ultraviolet Photodissociation of HCCO and the Absolute Rate Coefficient of the HCCO + O_2 Reaction over the Range T = 296-839 K

2001CAV/

BAR431-

Cavalli, F.; Barnes, I.; Becker, K.H. Int J. Chem. Kinet.

FT-IR Kinetic and Product Study of the OH Radical and Cl-Atom- Initiated Oxidation of Dibasic Esters

32 2001CHA/

HEC56-62

Chan, W.-T.; Heck, S.M.; Pritchard, H.O.

Phys. Chem. Chem.

Phys.

Reaction of Nitrogen Dioxide with Hydrocarbons and Its Influence on Spontaneous Ignition. A Computational Study

2001CHA/

MUL1302-

Chakraborty, D.;

Muller, R.P.;

Dasgupta, S.;

Goddard, W.A., III

J. Phys. Chem. A:

Mechanism for Unimolecular Decomposition of HMX (1,3,5,7- Tetranitro-1,3,5,7-tetrazocine), an Ab Initio Study

2001CHA/

UCH3961-

Chandra, A.K.;

Uchimaru, T.; Sugie, M.

Phys. Chem. Chem.

Phys.

Kinetics of Hydrogen Abstraction Reactions of CF_3CHO, CF_2ClCHO, CFCl_2CHO and CCl_3CHO with OH Radicals: An Ab Initio Study

2001CHE/

CHU6513-

Chen, Y.-J.; Chu, L.K.; Lin, S.-R. Lee, Y.P.

J. Chem. Phys.

Obsrvation of CH_4 (v_2=1 or v_4=1) in the Reaction Cl + CH_4 with Time-Resolved Fourier- Transform Infrared Absorption Spectroscopy

2001CHE/

KUT10854

-10859

Chen, L.; Kutsuna, S.; Nohara, K.;

Takeuchi, K.;

Ibusuki, T.

J. Phys. Chem. A:

Kinetics and Mechanisms for the Reactions of CF_3OCH_3 and CF_3OC(O)H with OH Radicals Using an Envirionmental Reaction Chamber

2001CHU/

ROT1869-

Chuchani, G.;

Rotinov, A.; Andres, J.; Domingo, L.r.;

Safont, V.S.

J. Phys. Chem. A:

A Combined Experimental and Theoretical Study of the Homogeneous, Reaction of HNO_3 and NaCl(100)

2001CRE/

KRA268-

Cremer, D.; Kraka, E.; Crehuet, R.;

Anglada, J.;

Grafenstein, J.

Chem. Phys. Lett.

The Ozone-Acetylene Reaction:

Concerted or a Non-Concerted Reaction Mechanism? A Quantum Chemical Investigation

2001DAN/

LAN1631-

D'Anna, B.; Langer, S.; Ljungstrom, E.;

Nielsen, C.J.;

Ullerstam, M.

Phys. Chem. Chem.

Phys.

Rate Coefficients and Arrhenius Parameters for the Reaction of the NO_3 Radical with Acetaldehyde and Acetaldehyde-1d

2001DEC/

HE5759-

Decker, B.K.; He, G.; Tokue, I.;

Macdonald, R.G.

J. Phys. Chem. A:

Determination of the Branching Ratios for the Reaction of Hot H Atoms with BrCN and ClCN

41 2001DES/

JUS79-86

DeSain, J.D.;

Jusinski, L.E.; Ho, A.D.; Taatjes, C.A.

Chem. Phys. Lett.

Temperature Dependence and Deuterium Kinetic Isotope Effects in the HCO (DCO) + O_2 Reaction Between 296 and 673 K

2001DOT/

CAM1053

8-10543

D'Ottone, L.;

Campuzano-Jost, P.; Bauer, D.;

Hynes, A.J.

J. Phys. Chem. A:

A Pulsed Laser Photolysis-Pulsed Laser Induced Fluorescence Study of the Kinetics of the Gas-Phase Reaction of OH

2001DUB/

LIF685-

Dubnikova, F.;

Lifshitz, A. Int J. Chem. Kinet.

Molecular Hydrogen Elimination From 2,5-Dihydrofuran, 2,3- Dihydrofuran, and 2-Methyl-2,5- Dihydrofuran: Quantum Chemical and Kinetics Calculations

44 2002ESP2

076-2086 Espinosa-Garcia, J. J. Chem. Phys. 117, 2076 (2002)

Potential Energy Surface for the CH_3 + HBr -> CH_4 + Br Hydrogen Abstraction Reaction: Thermal and State-Selected Rate Constants, and Kinetic Isotope Effects

2001FER/

MAR351-

Fernandez-Ramos, A.; Martinez-Nunez, Smedarchina, Z.;

Vazquez, S.A.

Chem. Phys. Lett.

Rate Constants and Isotope Effects for the CH_3 + H_2 -> CH_4 + H Reaction by an Approximate Semiclassical Initial-Value Representation Method

2001GON/

MIQ2530-

Gonzalez, M.;

Miquel, I. Sayos, R. J. Chem. Phys.

Ab Initio, Variational Transition State Theory and Quasiclassical Trajectory Study on the Lowest ^2A' Potential Energy Surface Involved in the N(^2D) + O_2(X^3«SIGMA»^- _g) -> o(^3P) + NO(X^«PI») Atmospheric Reaction

2001GON/

MIQ339-

Gonzalez, M.;

Miquel, I.; Sayos, R. Chem. Phys. Lett.

VTST Kinetics Study of the N(D-2) + O-2(X-3 Sigma(-)(g)) -> NO(X-2 Pi) + O(P-3,D-1) Reactions Based on CASSCF and CASPT2 Ab Initio Calculations Including Excited Potential Energy Surfaces

2001GON/

VAL2540-

Gonzalez, M.;

Valero, R.; Sayos, R.

J. Chem. Phys. 115, 2540 (2001)

Ab Initio Ground Potential Energy Surface (^3A'') for the O(^3P) + N_2O Reaction and Kinetics Study

2001GON/

VAL7015-

Gonzalez, M.;

Valero, Anglada, J.M.; Sayos, R.

J. Chem. Phys.

Ab Initio Ground Potential Energy surface and Transition State Theory Kinetics Study of the O(^1D) + N_2O -> 2NO, N_2+O_2(a^1«DELTA_g» Reactions

II. List of articles that were not abstracted and the reasons.

# SQUIB Authors Journal page Title

3 2005DEN/DEN1-

Denisova, T.G.;

Denisov, E.T.;

Kinet. Catal. 46, 1-9 (2005)

Kinetic parameters of the cyclization and decyclization reactions of nitrogen- and oxygen-containing radicals

Reason: Liquid phase kinetics. Experimental data on liquid phase radical cyclization and decyclization reactions were analyzed within the framework of the intersecting parabolas model.

No new kinetic data on individual reactions are presented. Empirical relationships between kinetic parameters and the differences in electronegativity of the atoms participating in the reaction were derived.

# SQUIB Authors Journal page Title

4 2005DIB836-845 Dibble, T.S.; J. Comput. Chem. 26, 836- 845 (2005)

Computations on the (A)over-tilde-(X)over-tilde transition of isoprene-OH-O-2 peroxy radicals

Reason: No chemical reactions were considered in this article. Vertical and adiabatic excitation energies, as well as other properties of electronically excited A~ states of 13 peroxy radicals were obtained in quantum chemical computations.

# SQUIB Authors Journal page Title

21 2005DIL/VER1187-

Dils, B.; Vertommen, J.; Carl, S.A.;

Vereecken, L.; Peeters, J.;

Phys. Chem.

Chem. Phys. 7, 1187-1193 (2005)

The kinetics of the CF3+CF3 and CF3+Fcombination reactions at 290 K and at He-pressures of approximate to 1-6 Torr

Reason: Duplicate record (same as # 20).

# SQUIB Authors Journal page Title

50 2001HEI/RAM7875-

Heidbrink, J.L.; Ramirez- Arizmendi, L.E.; Thoen, K.K.;

Guler, L.; Kenttamaa, H.I.

J. Phys. Chem.

A:

Polar Effects Control Hydrogen-Abstraction Reactions of Charged, Substituted Phenyl Radicals

Reason: Ion-molecules reactions studied in ICR MS. This database is limited to reactions of neutral (non-ion) species.

III. Description of bugs or errors discovered in the data entry system and database.

− Reactions with large numbers of products cannot be entered. The data entry system does not report any errors but does not confirm a successful entry either. Examination of the resultant record in the internal database through the web interface does not show the corresponding record. Affected record: SQUIB = 2001CHA/MUL1302-1314.

− Article # 8 (SQUIB = 2004AND/HUA11537-11544):Kinetic isotope effects could not be entered for most compounds because they are close to unity and get rounded off in the web data display (e.g., k/k = 1.01 instead of 1.00857).

− Bibliographic data from J. Chem. Phys. are displayed incompletely in the internal database: page numbers do not show for those articles that list only article number instead of the page number.

IV. New surrogate CAS numbers assigned for compounds for which real CAS numbers could not be found:

NUM SQUIB Formula CAS assigned Preferred Name Comments

12 2004WAL/HUR11333-

11338 CF3CFHCF2OCF3 -1000203 CF3CFHCF2OCF3

12 2004WAL/HUR11333-

11338 CF3CFHCF2OCF2H -1000204 CF3CFHCF2OCF2H

14 2005AND/NIE1849-1856 C4F9CH2C(O)HOH -1000205 C4F9CH2C(O)HOH

14 2005AND/NIE1849-1856 C4F9CH2C(OO)HOH -1000206 C4F9CH2C(OO)HOH

19 2005CIM/RAY6540-6548 HClCN -1000207 HClCN

23 2005LJU/SAB157-165 CHFOO -1000208 CHFOO

29 2001CAR/SAN9222-9230 CH2CH2ONO2 -1000209 CH2CH2ONO2

29 2001CAR/SAN9222-9230 C2H4NO3 -1000210 cyc-CH2CH2ON(O)O

33 2001CHA/MUL1302-1314 CH2NNO2 -1000211 CH2NNO2 methylenenitramine

33 2001CHA/MUL1302-1314 CH2NCHNH -1000212 CH2NCHNH

33 2001CHA/MUL1302-1314 CH2NCH2N(NO2)CH2N

NO2 -1000213 CH2NCH2N(NO2)CH2NNO2

33 2001CHA/MUL1302-1314 CH2N(NO2)CH2N(NO2)

CH2NNO2 -1000214 CH2N(NO2)CH2N(NO2)CH2NNO2

33 2001CHA/MUL1302-1314 OCH2NN(O) -1000215 cyc-OCH2NN(O) 35 2001CHE/CHU6513-6521 CH4 -1000216 CH4(v*)

38 2001CRE/KRA268-276 C2H2O3 -1000217 1,2,3-Trioxolene cyc-CHCHOOO

24 2005MER/RAB1630-1635 C3H2(C2H3)2 -1000218 cyclopropene,1,2-divinyl

24 2005MER/RAB1630-1635 C3H2(OCH3C6H4)2 -1000219 1,2-di(paramethoxyphenyl) cyclopropene

A table of hand-drawn structural formulas is attached.