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Toluene

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Ion clustering data

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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:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
RCD - Robert C. Dunbar

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

Bromine anion + Toluene = (Bromine anion bullet Toluene)

By formula: Br- + C7H8 = (Br- bullet C7H8)

Quantity Value Units Method Reference Comment
Deltar36. ± 7.5kJ/molIMREPaul and Kebarle, 1991gas phase; «DELTA»Gaff measured at 303 K, corrected to 423 K, «DELTA»Saff taken as that of PhNO2..Br-; B,M
Quantity Value Units Method Reference Comment
Deltar84.J/mol*KN/APaul and Kebarle, 1991gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar0.4 ± 4.2kJ/molIMREPaul and Kebarle, 1991gas phase; «DELTA»Gaff measured at 303 K, corrected to 423 K, «DELTA»Saff taken as that of PhNO2..Br-; B

Free energy of reaction

DeltarG° (kJ/mol) T (K) Method Reference Comment
0.4423.PHPMSPaul and Kebarle, 1991gas phase; Entropy change calculated or estimated; M

C3H9Si+ + Toluene = (C3H9Si+ bullet Toluene)

By formula: C3H9Si+ + C7H8 = (C3H9Si+ bullet C7H8)

Quantity Value Units Method Reference Comment
Deltar119.kJ/molPHPMSStone and Stone, 1991gas phase; forms pi complex; M
Deltar131.kJ/molPHPMSStone and Stone, 1991gas phase; toluene D8, forms pi complex; M
Deltar111.kJ/molPHPMSWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)C6H6, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar146.J/mol*KN/AWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)C6H6, Entropy change calculated or estimated; M

Free energy of reaction

DeltarG° (kJ/mol) T (K) Method Reference Comment
43.1468.PHPMSWojtyniak and Stone, 1986gas phase; switching reaction,Thermochemical ladder((CH3)3Si+)C6H6, Entropy change calculated or estimated; M

C4H9+ + Toluene = (C4H9+ bullet Toluene)

By formula: C4H9+ + C7H8 = (C4H9+ bullet C7H8)

Quantity Value Units Method Reference Comment
Deltar120.kJ/molPHPMSStone and Stone, 1991gas phase; toluene D8, forms protonated t-butyltoluene; M
Deltar122.kJ/molPHPMSStone and Stone, 1991gas phase; forms protomated t-butyltoluene; M
Quantity Value Units Method Reference Comment
Deltar228.J/mol*KPHPMSStone and Stone, 1991gas phase; toluene D8, forms protonated t-butyltoluene; M
Deltar228.J/mol*KPHPMSStone and Stone, 1991gas phase; forms protomated t-butyltoluene; M

C6H7N+ + Toluene = (C6H7N+ bullet Toluene)

By formula: C6H7N+ + C7H8 = (C6H7N+ bullet C7H8)

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Deltar57.3kJ/molPHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; M
Quantity Value Units Method Reference Comment
Deltar109.J/mol*KPHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; M

C7H8+ + Toluene = (C7H8+ bullet Toluene)

By formula: C7H8+ + C7H8 = (C7H8+ bullet C7H8)

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Deltar60.7kJ/molMPIErnstberger, Krause, et al., 1990gas phase; M
Deltar23.kJ/molPIRuhl, Bisling, et al., 1986gas phase; from vIP of perpendicular dimer; M
Deltar66.9kJ/molPHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; M
Quantity Value Units Method Reference Comment
Deltar120.J/mol*KPHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; M

C9H12+ + Toluene = (C9H12+ bullet Toluene)

By formula: C9H12+ + C7H8 = (C9H12+ bullet C7H8)

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Deltar50.2kJ/molPHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; M
Quantity Value Units Method Reference Comment
Deltar110.J/mol*KPHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; M

Chlorine anion + Toluene = (Chlorine anion bullet Toluene)

By formula: Cl- + C7H8 = (Cl- bullet C7H8)

Quantity Value Units Method Reference Comment
Deltar16.7kJ/molTDEqFrench, Ikuta, et al., 1982gas phase; B

Free energy of reaction

DeltarG° (kJ/mol) T (K) Method Reference Comment
17.300.PHPMSFrench, Ikuta, et al., 1982gas phase; M

Chromium ion (1+) + Toluene = (Chromium ion (1+) bullet Toluene)

By formula: Cr+ + C7H8 = (Cr+ bullet C7H8)

Quantity Value Units Method Reference Comment
Deltar176. ± 14.kJ/molRAKLin and Dunbar, 1997RCD

(Chromium ion (1+) bullet Toluene) + Toluene = (Chromium ion (1+) bullet 2Toluene)

By formula: (Cr+ bullet C7H8) + C7H8 = (Cr+ bullet 2C7H8)

Quantity Value Units Method Reference Comment
Deltar222. ± 38.kJ/molRAKLin and Dunbar, 1997RCD

Cesium ion (1+) + Toluene = (Cesium ion (1+) bullet Toluene)

By formula: Cs+ + C7H8 = (Cs+ bullet C7H8)

Quantity Value Units Method Reference Comment
Deltar64.0 ± 4.6kJ/molCIDTAmunugama and Rodgers, 2002RCD

(Cesium ion (1+) bullet Toluene) + Toluene = (Cesium ion (1+) bullet 2Toluene)

By formula: (Cs+ bullet C7H8) + C7H8 = (Cs+ bullet 2C7H8)

Quantity Value Units Method Reference Comment
Deltar61.5 ± 4.2kJ/molCIDTAmunugama and Rodgers, 2002RCD

Iodide + Toluene = (Iodide bullet Toluene)

By formula: I- + C7H8 = (I- bullet C7H8)

Quantity Value Units Method Reference Comment
Deltar46.0 ± 4.2kJ/molTDAsCaldwell, Masucci, et al., 1989gas phase; B,M

Potassium ion (1+) + Toluene = (Potassium ion (1+) bullet Toluene)

By formula: K+ + C7H8 = (K+ bullet C7H8)

Quantity Value Units Method Reference Comment
Deltar79.9 ± 5.0kJ/molCIDTAmunugama and Rodgers, 2002RCD

(Potassium ion (1+) bullet Toluene) + Toluene = (Potassium ion (1+) bullet 2Toluene)

By formula: (K+ bullet C7H8) + C7H8 = (K+ bullet 2C7H8)

Quantity Value Units Method Reference Comment
Deltar74.9 ± 4.6kJ/molCIDTAmunugama and Rodgers, 2002RCD

Lithium ion (1+) + Toluene = (Lithium ion (1+) bullet Toluene)

By formula: Li+ + C7H8 = (Li+ bullet C7H8)

Quantity Value Units Method Reference Comment
Deltar183. ± 17.kJ/molCIDTAmunugama and Rodgers, 2002RCD

(Lithium ion (1+) bullet Toluene) + Toluene = (Lithium ion (1+) bullet 2Toluene)

By formula: (Li+ bullet C7H8) + C7H8 = (Li+ bullet 2C7H8)

Quantity Value Units Method Reference Comment
Deltar116. ± 3.kJ/molCIDTAmunugama and Rodgers, 2002RCD

Nitric oxide anion + Toluene = (Nitric oxide anion bullet Toluene)

By formula: NO- + C7H8 = (NO- bullet C7H8)

Quantity Value Units Method Reference Comment
Deltar185.kJ/molICRReents and Freiser, 1981gas phase; switching reaction,Thermochemical ladder(NO+)C2H5OH, Entropy change calculated or estimated; Farid and McMahon, 1978; M

Sodium ion (1+) + Toluene = (Sodium ion (1+) bullet Toluene)

By formula: Na+ + C7H8 = (Na+ bullet C7H8)

Quantity Value Units Method Reference Comment
Deltar112. ± 3.kJ/molCIDTAmunugama and Rodgers, 2002RCD

(Sodium ion (1+) bullet Toluene) + Toluene = (Sodium ion (1+) bullet 2Toluene)

By formula: (Na+ bullet C7H8) + C7H8 = (Na+ bullet 2C7H8)

Quantity Value Units Method Reference Comment
Deltar87. ± 2.kJ/molCIDTAmunugama and Rodgers, 2002RCD

Rubidium ion (1+) + Toluene = (Rubidium ion (1+) bullet Toluene)

By formula: Rb+ + C7H8 = (Rb+ bullet C7H8)

Quantity Value Units Method Reference Comment
Deltar71.1 ± 4.2kJ/molCIDTAmunugama and Rodgers, 2002RCD

(Rubidium ion (1+) bullet Toluene) + Toluene = (Rubidium ion (1+) bullet 2Toluene)

By formula: (Rb+ bullet C7H8) + C7H8 = (Rb+ bullet 2C7H8)

Quantity Value Units Method Reference Comment
Deltar67.8 ± 4.2kJ/molCIDTAmunugama and Rodgers, 2002RCD

References

Go To: Top, Ion clustering data, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Paul and Kebarle, 1991
Paul, G.J.C.; Kebarle, P., Stabilities of Complexes of Br- with Substituted Benzenes (SB) Based on Determinations of the Gas-Phase Equilibria Br- + SB = (BrSB)-, J. Am. Chem. Soc., 1991, 113, 4, 1148, https://doi.org/10.1021/ja00004a014 . [all data]

Stone and Stone, 1991
Stone, J.M.; Stone, J.A., A High Pressure Mass Spectrometric Study of the Binding of (CH3)3Si+ and (CH3)3C+ to Toluene and Benzene, Int. J. Mass Spectrom. Ion Proc., 1991, 109, 247, https://doi.org/10.1016/0168-1176(91)85107-W . [all data]

Wojtyniak and Stone, 1986
Wojtyniak, A.C.M.; Stone, A.J., A High-Pressure Mass Spectrometric Study of the Bonding of Trimethylsilylium to Oxygen and Aromatic Bases, Can. J. Chem., 1986, 74, 59. [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]

Ernstberger, Krause, et al., 1990
Ernstberger, B.; Krause, H.; Kiermeier, A.; Neusser, H.J., Multiphoton ionization and dissociation of mixed van der Waals clusters in a linear reflectron time-of-flight mass spectrometer, J. Chem. Phys., 1990, 92, 9, 5285, https://doi.org/10.1063/1.458603 . [all data]

Ruhl, Bisling, et al., 1986
Ruhl, E.; Bisling, P.G.F.; Brutschy, B.; Baumgartel, H., Photoionization of Aromatic van der Waals Complexes in a Supersonic Jet, Chem. Phys. Lett., 1986, 126, 3-4, 232, https://doi.org/10.1016/S0009-2614(86)80075-6 . [all data]

Meot-Ner (Mautner), Hamlet, et al., 1978
Meot-Ner (Mautner), M.; Hamlet, P.; Hunter, E.P.; Field, F.H., Bonding Energies in Association Ions of Aromatic Molecules. Correlations with Ionization Energies, J. Am. Chem. Soc., 1978, 100, 17, 5466, https://doi.org/10.1021/ja00485a034 . [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]

Lin and Dunbar, 1997
Lin, C.-Y.; Dunbar, R.C., Radiative Association Kinetics and Binding Energies of Chromium Ions with Benzene and Benzene Derivatives, Organometallics, 1997, 16, 12, 2691, https://doi.org/10.1021/om960949n . [all data]

Amunugama and Rodgers, 2002
Amunugama, R.; Rodgers, M.T., Influence of substituents on cation-pi interactions. 1. Absolute binding energies of alkali metal cation-toluene complexes determined by threshold collision-induced dissociation and theoretical studies, J. Phys. Chem. A, 2002, 106, 22, 5529, https://doi.org/10.1021/jp014307b . [all data]

Caldwell, Masucci, et al., 1989
Caldwell, G.W.; Masucci, J.A.; Ikonomou, M.G., Negative Ion Chemical Ionization Mass Spectrometry - Binding of Molecules to Bromide and Iodide Anions, Org. Mass Spectrom., 1989, 24, 1, 8, https://doi.org/10.1002/oms.1210240103 . [all data]

Reents and Freiser, 1981
Reents, W.D.; Freiser, B.S., Gas-Phase Binding Energies and Spectroscopic Properties of NO+ Charge-Transfer Complexes, J. Am. Chem. Soc., 1981, 103, 2791. [all data]

Farid and McMahon, 1978
Farid, R.; McMahon, T.B., Gas-Phase Ion-Molecule Reactions of Alkyl Nitrites by Ion Cyclotron Resonance Spectroscopy, Int. J. Mass Spectrom. Ion Phys., 1978, 27, 2, 163, https://doi.org/10.1016/0020-7381(78)80037-0 . [all data]


Notes

Go To: Top, Ion clustering data, References