Benzene, bromo-
- Formula: C6H5Br
- Molecular weight: 157.008
- IUPAC Standard InChIKey: QARVLSVVCXYDNA-UHFFFAOYSA-N
- CAS Registry Number: 108-86-1
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: Bromobenzene; Monobromobenzene; Phenyl bromide; 1-Bromobenzene; NCI-C55492; UN 2514
- Permanent link for this species. Use this link for bookmarking this species for future reference.
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Gas phase ion energetics data
Go To: Top, Ion clustering data, Gas Chromatography, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias
Data compiled as indicated in comments:
B - John E. Bartmess
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
View reactions leading to C6H5Br+ (ion structure unspecified)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 9.00 ± 0.03 | eV | N/A | N/A | L |
Quantity | Value | Units | Method | Reference | Comment |
Proton affinity (review) | 754.1 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 725.8 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
9.00 | PE | Fujisawa, Ohno, et al., 1986 | LBLHLM |
8.998 | PE | Von Niessen, Asbrink, et al., 1982 | LBLHLM |
9.02 | PE | Kimura, Katsumata, et al., 1981 | LLK |
9.05 ± 0.02 | PE | Mohraz, Maier, et al., 1980 | LLK |
8.98 ± 0.02 | EQ | Lias and Ausloos, 1978 | LLK |
8.98 | PE | Behan, Johnstone, et al., 1976 | LLK |
9.45 | EI | Baldwin, Loudon, et al., 1976 | LLK |
8.97 ± 0.02 | PIPECO | Baer, Tsai, et al., 1976 | LLK |
8.99 | PE | Sergeev, Akopyan, et al., 1970 | RDSH |
9.03 ± 0.01 | PI | Sergeev, Akopyan, et al., 1970 | RDSH |
8.98 ± 0.03 | EI | Johnstone, Mellon, et al., 1970 | RDSH |
8.950 | PI | Momigny, Goffart, et al., 1968 | RDSH |
8.98 ± 0.02 | PI | Watanabe, 1957 | RDSH |
8.99 | PE | Klasinc, Kovac, et al., 1983 | Vertical value; LBLHLM |
9.041 | PE | Potts, Lyus, et al., 1980 | Vertical value; LLK |
9.05 | PE | Sell and Kupperman, 1978 | Vertical value; LLK |
8.99 ± 0.03 | PE | Cvitas and Klasinc, 1977 | Vertical value; LLK |
9.00 | PE | Streets and Ceasar, 1973 | Vertical value; LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C4H4+ | 16.8 ± 0.1 | ? | EI | Momigny, 1959 | RDSH |
C6H4+ | 14.2 ± 0.2 | HBr | EI | Momigny, 1959 | RDSH |
C6H5+ | 11.74 ± 0.07 | Br | PI | Malinovich, Arakawa, et al., 1985 | LBLHLM |
C6H5+ | 11.79 ± 0.09 | Br | PI | Dunbar and Honovich, 1984 | LBLHLM |
C6H5+ | 12.04 ± 0.05 | Br | EI | Burgers and Holmes, 1984 | LBLHLM |
C6H5+ | 12.2 ± 0.1 | Br | EI | Burgers and Holmes, 1982 | LBLHLM |
C6H5+ | 11.7 ± 0.4 | Br | PIPECO | Rosenstock, Stockbauer, et al., 1980 | LLK |
C6H5+ | 12.10 | Br | PIPECO | Baer, Tsai, et al., 1976 | LLK |
C6H5+ | 11.82 | Br | EI | Johnstone and Mellon, 1972 | LLK |
C6H5+ | 11.75 ± 0.05 | Br | PI | Sergeev, Akopyan, et al., 1970 | RDSH |
C6H5+ | 12.02 | Br | EI | Howe and Williams, 1969 | RDSH |
De-protonation reactions
C6H4Br- + =
By formula: C6H4Br- + H+ = C6H5Br
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1620. ± 10. | kJ/mol | Bran | Wenthold and Squires, 1995 | gas phase; By HO- cleavage of substituted silanes; B |
ΔrH° | 1607. ± 8.8 | kJ/mol | G+TS | Linnert and Riveros, 1994 | gas phase; Acidity between quinoline and benzonitrile; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1586. ± 11. | kJ/mol | H-TS | Wenthold and Squires, 1995 | gas phase; By HO- cleavage of substituted silanes; B |
ΔrG° | 1572. ± 8.4 | kJ/mol | IMRB | Linnert and Riveros, 1994 | gas phase; Acidity between quinoline and benzonitrile; B |
C6H4Br- + =
By formula: C6H4Br- + H+ = C6H5Br
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1605. ± 8.8 | kJ/mol | Bran | Wenthold and Squires, 1995 | gas phase; By HO- cleavage of substituted silanes; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1570. ± 9.2 | kJ/mol | H-TS | Wenthold and Squires, 1995 | gas phase; By HO- cleavage of substituted silanes; B |
C6H4Br- + =
By formula: C6H4Br- + H+ = C6H5Br
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1643. ± 8.4 | kJ/mol | Bran | Wenthold and Squires, 1995 | gas phase; By HO- cleavage of substituted silanes; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1611. ± 8.8 | kJ/mol | H-TS | Wenthold and Squires, 1995 | gas phase; By HO- cleavage of substituted silanes; B |
Ion clustering data
Go To: Top, Gas phase ion energetics data, Gas Chromatography, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
B - John E. Bartmess
Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.
Clustering reactions
By formula: C6H7N+ + C6H5Br = (C6H7N+ • C6H5Br)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 56.9 | kJ/mol | PHPMS | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 110. | J/mol*K | N/A | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; Entropy change calculated or estimated; M |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
21. | 325. | PHPMS | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; Entropy change calculated or estimated; M |
By formula: Cl- + C6H5Br = (Cl- • C6H5Br)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 28.5 | kJ/mol | TDEq | French, Ikuta, et al., 1982 | gas phase; B,M |
Gas Chromatography
Go To: Top, Gas phase ion energetics data, Ion clustering data, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Kovats' RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Packed | C78, Branched paraffin | 130. | 960.0 | Dallos, Sisak, et al., 2000 | He; Column length: 3.3 m |
Capillary | DB-5 | 110. | 952.20 | Gerbino, Garbarino, et al., 1996 | 30. m/0.53 mm/1.5 μm, N2 |
Capillary | DB-5 | 70. | 931.71 | Gerbino, Garbarino, et al., 1996 | 30. m/0.53 mm/1.5 μm, N2 |
Capillary | DB-5 | 90. | 941.36 | Gerbino, Garbarino, et al., 1996 | 30. m/0.53 mm/1.5 μm, N2 |
Packed | OV-101 | 100. | 924. | Righezza, Hassani, et al., 1996 | N2, Chromosorb G HP; Column length: 5. m |
Packed | OV-101 | 110. | 932. | Righezza, Hassani, et al., 1996 | N2, Chromosorb G HP; Column length: 5. m |
Packed | OV-101 | 80. | 914.7 | Righezza, Hassani, et al., 1996 | N2, Chromosorb G HP; Column length: 5. m |
Packed | OV-101 | 90. | 923.7 | Righezza, Hassani, et al., 1996 | N2, Chromosorb G HP; Column length: 5. m |
Packed | OV-101 | 120. | 934.8 | Hassani and Meklati, 1992 | N2, Chromosorb G HP; Column length: 5. m |
Packed | C78, Branched paraffin | 130. | 959.6 | Reddy, Dutoit, et al., 1992 | Chromosorb G HP; Column length: 3.3 m |
Packed | Apolane | 130. | 961. | Dutoit, 1991 | Column length: 3.7 m |
Packed | Apolane | 150. | 974. | Evans and Haken, 1987 | He, Chromosorb G AW DCMS; Column length: 3.7 m |
Packed | Apolane | 150. | 974. | Haken and Vernon, 1986 | Chromosorb G AW DCMS; Column length: 3.7 m |
Packed | SE-30 | 180. | 964. | Oszczapowicz, Osek, et al., 1985 | N2, Chromosorb A AW; Column length: 3. m |
Packed | SE-30 | 180. | 964. | Oszczapowicz, Osek, et al., 1984 | N2, Chromosorb W AW; Column length: 3. m |
Packed | SE-30 | 150. | 945. | Tiess, 1984 | Ar, Gas Chrom Q (80-100 mesh); Column length: 3. m |
Packed | Apolane | 70. | 925.8 | Riedo, Fritz, et al., 1976 | He, Chromosorb; Column length: 2.4 m |
Packed | Apiezon L | 100. | 965. | Brown, Chapman, et al., 1968 | N2, DCMS-treated Chromosorb W; Column length: 2.3 m |
Packed | Apiezon L | 130. | 982. | Wehrli and Kováts, 1959 | Celite; Column length: 2.25 m |
Kovats' RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Packed | Apiezon M | 979.6 | Jalali-Heravi and Garkani-Nejad, 1993 | Chromosorb W; Column length: 2. m; Program: not specified |
Kovats' RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Packed | Carbowax 20M | 150. | 1351. | Haken and Vernon, 1986 | Chromosorb G AW DCMS; Column length: 3.7 m; Column diameter: 6.4 mm |
Packed | Carbowax 20M | 75. | 1338. | Goebel, 1982 | N2, Kieselgur (60-100 mesh); Column length: 2. m |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | SPB-5 | 941. | Engel and Ratel, 2007 | 60. m/0.32 mm/1. μm, 40. C @ 2. min, 3. K/min, 230. C @ 10. min |
Capillary | DB-1 | 903.9 | Sun and Stremple, 2003 | 30. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 40. C; Tend: 325. C |
Capillary | CP Sil 8 CB | 926. | Chevance and Farmer, 1999 | 60. C @ 5. min, 4. K/min, 220. C @ 30. min; Column length: 50. m; Column diameter: 0.32 mm |
Capillary | OV-1 | 909.5 | Gautzsch and Zinn, 1996 | 8. K/min; Tstart: 35. C; Tend: 300. C |
Capillary | DB-5 | 919.67 | Gerbino, Garbarino, et al., 1996 | 30. m/0.53 mm/1.5 μm, N2, 2. K/min; Tstart: 50. C |
Capillary | DB-5 | 921.35 | Gerbino, Garbarino, et al., 1996 | 30. m/0.53 mm/1.5 μm, N2, 2. K/min; Tstart: 50. C |
Capillary | DB-5 | 926.64 | Gerbino, Garbarino, et al., 1996 | 30. m/0.53 mm/1.5 μm, N2, 2. K/min; Tstart: 50. C |
Capillary | DB-1 | 927. | Gerbino and Castello, 1995 | 30. m/0.235 mm/0.25 μm, N2, 100. C @ 0. min, 10. K/min |
Capillary | DB-1 | 927. | Gerbino and Castello, 1995 | 30. m/0.235 mm/0.25 μm, N2, 100. C @ 0. min, 5. K/min |
Capillary | DB-1 | 918. | Gerbino and Castello, 1995 | 30. m/0.235 mm/0.25 μm, N2, 50. C @ 0. min, 10. K/min |
Capillary | DB-1 | 915. | Gerbino and Castello, 1995 | 30. m/0.235 mm/0.25 μm, N2, 50. C @ 0. min, 5. K/min |
Packed | SE-30 | 930. | Buchman, Cao, et al., 1984 | He, Chromosorb AW, 40. C @ 10. min, 10. K/min, 210. C @ 30. min; Column length: 3.05 m |
Van Den Dool and Kratz RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | CP-Wax 52CB | 1330. | Chevance and Farmer, 1999 | 60. C @ 5. min, 4. K/min, 220. C @ 30. min; Column length: 50. m; Column diameter: 0.32 mm |
Capillary | DB-Wax | 1381.03 | Gerbino and Castello, 1995 | 30. m/0.235 mm/0.5 μm, N2, 10. K/min; Tstart: 100. C |
Capillary | DB-Wax | 1373.68 | Gerbino and Castello, 1995 | 30. m/0.235 mm/0.5 μm, N2, 5. K/min; Tstart: 100. C |
Capillary | DB-Wax | 1358.59 | Gerbino and Castello, 1995 | 30. m/0.235 mm/0.5 μm, N2, 10. K/min; Tstart: 50. C |
Capillary | DB-Wax | 1348.92 | Gerbino and Castello, 1995 | 30. m/0.235 mm/0.5 μm, N2, 5. K/min; Tstart: 50. C |
Packed | Carbowax 20M | 1391. | Buchman, Cao, et al., 1984 | He, Supelcoport, 40. C @ 10. min, 10. K/min, 210. C @ 30. min; Column length: 3.05 m |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | BP-1 | 921. | Health Safety Executive, 2000 | 50. m/0.22 mm/0.75 μm, He, 5. K/min; Tstart: 50. C; Tend: 200. C |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | OV-101 | 935. | Ebrahimi and Hadjmohammadi, 2006 | Program: not specified |
Capillary | Methyl Silicone | 982. | N/A | Program: not specified |
Capillary | SPB-1 | 936. | Flanagan, Streete, et al., 1997 | 60. m/0.53 mm/5. μm, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C |
Capillary | CP Sil 2 | 895. | Fuhrer, Deissler, et al., 1997 | 55. m/0.25 mm/0.25 μm, N2; Program: 40C(3min) => 20C/min => 80C => 2C/min => 240C(45min) |
Capillary | DB-5 | 983. | Sorimachi, Tanabe, et al., 1995 | He; Column length: 30. m; Program: not specified |
Capillary | SPB-1 | 910. | Vezzani, Moretti, et al., 1994 | Column length: 30. m; Column diameter: 0.32 mm; Program: not specified |
Capillary | SPB-1 | 936. | Strete, Ruprah, et al., 1992 | 60. m/0.53 mm/5.0 μm, Helium; Program: 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C |
Capillary | SPB-1 | 945. | Strete, Ruprah, et al., 1992 | 60. m/0.53 mm/5.0 μm, Helium; Program: not specified |
Packed | SE-30 | 930. | Buchman, Cao, et al., 1984 | He, Chromosorb AW; Column length: 3.05 m; Program: not specified |
Capillary | OV-1 | 945. | Ramsey and Flanagan, 1982 | Program: not specified |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Carbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc. | 1338. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Capillary | Carbowax 20M | 1365. | Ramsey and Flanagan, 1982 | Program: not specified |
Lee's RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP5-MS | 150. | Vrana, Paschke, et al., 2005 | 30. m/0.25 mm/0.25 μm, Helium, 50. C @ 5. min, 5. K/min, 280. C @ 10. min |
References
Go To: Top, Gas phase ion energetics data, Ion clustering data, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G.,
Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update,
J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018
. [all data]
Fujisawa, Ohno, et al., 1986
Fujisawa, S.; Ohno, K.; Masuda, S.; Harada, Y.,
Penning ionization electron spectroscopy of monohalogenobenzenes: C6H5F, C6H5Cl, C6H5Br, and C6H5I,
J. Am. Chem. Soc., 1986, 108, 6505. [all data]
Von Niessen, Asbrink, et al., 1982
Von Niessen, W.; Asbrink, L.; Bieri, G.,
30.4 nm He(II) Photoelectron spectra of organic molecules. Part VI. Halogeno-compounds (C,H,X: X = Cl, Br, I),
J. Electron Spectrosc. Relat. Phenom., 1982, 26, 173. [all data]
Kimura, Katsumata, et al., 1981
Kimura, K.; Katsumata, S.; Achiba, Y.; Yamazaki, T.; Iwata, S.,
Ionization energies, Ab initio assignments, and valence electronic structure for 200 molecules
in Handbook of HeI Photoelectron Spectra of Fundamental Organic Compounds, Japan Scientific Soc. Press, Tokyo, 1981. [all data]
Mohraz, Maier, et al., 1980
Mohraz, M.; Maier, J.P.; Heilbronner, E.,
He(I α) and He(Iα) photoelectron spectra of fluorinated chloro- and bromobenzenes,
J. Electron Spectrosc. Relat. Phenom., 1980, 19, 429. [all data]
Lias and Ausloos, 1978
Lias, S.G.; Ausloos, P.J.,
eIonization energies of organic compounds by equilibrium measurements,
J. Am. Chem. Soc., 1978, 100, 6027. [all data]
Behan, Johnstone, et al., 1976
Behan, J.M.; Johnstone, R.A.W.; Bentley, T.W.,
An evaluation of empirical methods for calculating the ionization potentials of substituted benzenes,
Org. Mass Spectrom., 1976, 11, 207. [all data]
Baldwin, Loudon, et al., 1976
Baldwin, M.A.; Loudon, A.G.; Maccoll, A.; Webb, K.S.,
The nature and fragmentation pathways of the molecular ions of some arylureas, arylthioureas, acetanilides, thioacetanilides and related compounds,
Org. Mass Spectrom., 1976, 11, 1181. [all data]
Baer, Tsai, et al., 1976
Baer, T.; Tsai, B.P.; Smith, D.; Murray, P.T.,
Absolute unimolecular decay rates of energy selected metastable halobenzene ions,
J. Chem. Phys., 1976, 64, 2460. [all data]
Sergeev, Akopyan, et al., 1970
Sergeev, Yu.L.; Akopyan, M.E.; Vilesov, F.I.; Kleimenov, V.I.,
Photoionization processes in phenyl halides,
Opt. i Spektroskopiya, 1970, 29, 119, In original 63. [all data]
Johnstone, Mellon, et al., 1970
Johnstone, R.A.W.; Mellon, F.A.; Ward, S.D.,
Online acquisition of ionization efficiency data,
Intern. J. Mass Spectrom. Ion Phys., 1970, 5, 241. [all data]
Momigny, Goffart, et al., 1968
Momigny, J.; Goffart, C.; D'Or, L.,
Photoionization studies by total ionization measurements. I. Benzene and its monohalogeno derivatives,
Intern. J. Mass Spectrom. Ion Phys., 1968, 1, 53. [all data]
Watanabe, 1957
Watanabe, K.,
Ionization potentials of some molecules,
J. Chem. Phys., 1957, 26, 542. [all data]
Klasinc, Kovac, et al., 1983
Klasinc, L.; Kovac, B.; Gusten, H.,
Photoelectron spectra of acenes. Electronic structure and substituent effects,
Pure Appl. Chem., 1983, 55, 289. [all data]
Potts, Lyus, et al., 1980
Potts, A.W.; Lyus, M.L.; Lee, E.P.F.; Fattahallah, G.H.,
High resolution ultraviolet photoelectron spectra of C6H5X and p-C6H4X2 where X = Cl, Br or I,
J. Chem. Soc. Faraday Trans. 2, 1980, 76, 556. [all data]
Sell and Kupperman, 1978
Sell, J.A.; Kupperman, A.,
Angular distributions in the photoelectron spectra of benzene and its monohalogenated derivatives,
Chem. Phys., 1978, 33, 367. [all data]
Cvitas and Klasinc, 1977
Cvitas, T.; Klasinc, L.,
Photoelectron spectra of bromobenzenes,
Croat. Chem. Acta., 1977, 50, 291. [all data]
Streets and Ceasar, 1973
Streets, D.G.; Ceasar, G.P.,
Inductive mesomeric effects on the π orbitals of halobenzenes,
Mol. Phys., 1973, 26, 1037. [all data]
Momigny, 1959
Momigny, J.,
Determination et discussion des potentials d'apparition d'ions fragmentaires dans le benzene et ses derives monohalogenes,
Bull. Soc. Roy. Sci. Liege, 1959, 28, 251. [all data]
Malinovich, Arakawa, et al., 1985
Malinovich, Y.; Arakawa, R.; Haase, G.; Lifshitz, C.,
Time-dependent mass spectra and breakdown graphs. VI. Slow unimolecular dissociation of bromobenzene ions at near threshold energies,
J. Phys. Chem., 1985, 89, 2253. [all data]
Dunbar and Honovich, 1984
Dunbar, R.C.; Honovich, J.P.,
Threshold ion photodissociation. Bromobenzene and iodobenzene ions,
Int. J. Mass Spectrom. Ion Processes, 1984, 58, 25. [all data]
Burgers and Holmes, 1984
Burgers, P.C.; Holmes, J.L.,
Fragmentation rate constants and appearance energies for reactions having a large kinetic shift and the energy partitioning in their metastable decomposition,
Int. J. Mass Spectrom. Ion Processes, 1984, 58, 15. [all data]
Burgers and Holmes, 1982
Burgers, P.C.; Holmes, J.L.,
Metastable ion studies. XIII. The measurement of appearance energies of metastable peaks,
Org. Mass Spectrom., 1982, 17, 123. [all data]
Rosenstock, Stockbauer, et al., 1980
Rosenstock, H.M.; Stockbauer, R.; Parr, A.C.,
Photoelectron-photoion coincidence study of the bromobenzene ion,
J. Chem. Phys., 1980, 73, 773. [all data]
Johnstone and Mellon, 1972
Johnstone, R.A.W.; Mellon, F.A.,
Electron-impact ionization and appearance potentials,
J. Chem. Soc. Faraday Trans. 2, 1972, 68, 1209. [all data]
Howe and Williams, 1969
Howe, I.; Williams, D.H.,
Calculation and qualitative predictions of mass spectra. Mono- and paradisubstituted benzenes,
J. Am. Chem. Soc., 1969, 91, 7137. [all data]
Wenthold and Squires, 1995
Wenthold, P.G.; Squires, R.R.,
Determination of the gas-phase acidities of halogen-substituted aromatic compounds using the silane-cleavage method,
J. Mass Spectrom., 1995, 30, 1, 17, https://doi.org/10.1002/jms.1190300105
. [all data]
Linnert and Riveros, 1994
Linnert, H.V.; Riveros, J.M.,
Benzyne-related mechanisms in the gas phase ion molecule reactions of haloarenes,
Int. J. Mass Spectrom. Ion Proc., 1994, 140, 1, 163, https://doi.org/10.1016/0168-1176(94)04079-6
. [all data]
Meot-Ner (Mautner) and El-Shall, 1986
Meot-Ner (Mautner), M.; El-Shall, M.S.,
Ionic Charge Transfer Complexes. 1. Cationic Complexes with Delocalized and Partially Localized pi Systems,
J. Am. Chem. Soc., 1986, 108, 15, 4386, https://doi.org/10.1021/ja00275a026
. [all data]
French, Ikuta, et al., 1982
French, M.A.; Ikuta, S.; Kebarle, P.,
Hydrogen bonding of O-H and C-H hydrogen donors to Cl-. Results from mass spectrometric measurement of the ion-molecule equilibria RH + Cl- = RHCl-,
Can. J. Chem., 1982, 60, 1907. [all data]
Dallos, Sisak, et al., 2000
Dallos, A.; Sisak, A.; Kulcsár, Z.; Kováts, E.,
Pair-wise interactions by gas chromatography VII. Interaction free enthalpies of solutes with secondary alcohol groups,
J. Chromatogr. A, 2000, 904, 2, 211-242, https://doi.org/10.1016/S0021-9673(00)00908-0
. [all data]
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Notes
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- Symbols used in this document:
AE Appearance energy IE (evaluated) Recommended ionization energy T Temperature ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔrS° Entropy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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