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Acetonitrile, protonated


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 by: Michael M. Meot-Ner (Mautner) and Sharon G. Lias

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

C2H4N+ + Hydrogen cyanide = (C2H4N+ bullet Hydrogen cyanide)

By formula: C2H4N+ + CHN = (C2H4N+ bullet CHN)

Quantity Value Units Method Reference Comment
Deltar92.5kJ/molPHPMSSpeller and Meot-Ner (Mautner), 1985gas phase; CD3CNH+
Quantity Value Units Method Reference Comment
Deltar96.7J/mol*KPHPMSSpeller and Meot-Ner (Mautner), 1985gas phase; CD3CNH+

(C2H4N+ bullet Methyl Alcohol) + Methyl Alcohol = (C2H4N+ bullet 2Methyl Alcohol)

By formula: (C2H4N+ bullet CH4O) + CH4O = (C2H4N+ bullet 2CH4O)

Bond type: Hydrogen bonds of the type NH+-O between organics

Quantity Value Units Method Reference Comment
Deltar87.4kJ/molPHPMSEl-Shall, Olafsdottir, et al., 1991gas phase
Quantity Value Units Method Reference Comment
Deltar109.J/mol*KPHPMSEl-Shall, Olafsdottir, et al., 1991gas phase

(C2H4N+ bullet 2Methyl Alcohol) + Methyl Alcohol = (C2H4N+ bullet 3Methyl Alcohol)

By formula: (C2H4N+ bullet 2CH4O) + CH4O = (C2H4N+ bullet 3CH4O)

Bond type: Hydrogen bonds of the type NH+-O between organics

Quantity Value Units Method Reference Comment
Deltar58.2kJ/molPHPMSEl-Shall, Olafsdottir, et al., 1991gas phase
Quantity Value Units Method Reference Comment
Deltar102.J/mol*KPHPMSEl-Shall, Olafsdottir, et al., 1991gas phase

(C2H4N+ bullet Methyl Alcohol) + Acetonitrile = (C2H4N+ bullet Acetonitrile bullet Methyl Alcohol)

By formula: (C2H4N+ bullet CH4O) + C2H3N = (C2H4N+ bullet C2H3N bullet CH4O)

Quantity Value Units Method Reference Comment
Deltar94.6kJ/molPHPMSEl-Shall, Olafsdottir, et al., 1991gas phase
Quantity Value Units Method Reference Comment
Deltar103.J/mol*KPHPMSEl-Shall, Olafsdottir, et al., 1991gas phase

(C2H4N+ bullet Methyl Alcohol bullet Acetonitrile) + Methyl Alcohol = (C2H4N+ bullet 2Methyl Alcohol bullet Acetonitrile)

By formula: (C2H4N+ bullet CH4O bullet C2H3N) + CH4O = (C2H4N+ bullet 2CH4O bullet C2H3N)

Bond type: Hydrogen bonds of the type NH+-O between organics

Quantity Value Units Method Reference Comment
Deltar57.3kJ/molPHPMSEl-Shall, Olafsdottir, et al., 1991gas phase
Quantity Value Units Method Reference Comment
Deltar101.J/mol*KPHPMSEl-Shall, Olafsdottir, et al., 1991gas phase

C2H4N+ + Acetonitrile = (C2H4N+ bullet Acetonitrile)

By formula: C2H4N+ + C2H3N = (C2H4N+ bullet C2H3N)

Quantity Value Units Method Reference Comment
Deltar130. ± 9.6kJ/molCIDHonma, Sunderlin, et al., 1993gas phase; guided ion beam CID
Deltar121.kJ/molPHPMSAllison, Cramer, et al., 1991gas phase
Deltar125.kJ/molPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n
Deltar125.kJ/molPHPMSSpeller and Meot-Ner (Mautner), 1985gas phase
Deltar126.kJ/molPHPMSMeot-Ner (Mautner), 1978gas phase
Quantity Value Units Method Reference Comment
Deltar114.J/mol*KPHPMSAllison, Cramer, et al., 1991gas phase
Deltar104.J/mol*KPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n
Deltar103.J/mol*KPHPMSSpeller and Meot-Ner (Mautner), 1985gas phase
Deltar120.J/mol*KPHPMSMeot-Ner (Mautner), 1978gas phase

(C2H4N+ bullet Acetonitrile bullet Methyl Alcohol) + Acetonitrile = (C2H4N+ bullet 2Acetonitrile bullet Methyl Alcohol)

By formula: (C2H4N+ bullet C2H3N bullet CH4O) + C2H3N = (C2H4N+ bullet 2C2H3N bullet CH4O)

Quantity Value Units Method Reference Comment
Deltar29.kJ/molPHPMSEl-Shall, Olafsdottir, et al., 1991gas phase
Quantity Value Units Method Reference Comment
Deltar51.9J/mol*KPHPMSEl-Shall, Olafsdottir, et al., 1991gas phase

(C2H4N+ bullet Acetonitrile bullet 2Methyl Alcohol) + Acetonitrile = (C2H4N+ bullet 2Acetonitrile bullet 2Methyl Alcohol)

By formula: (C2H4N+ bullet C2H3N bullet 2CH4O) + C2H3N = (C2H4N+ bullet 2C2H3N bullet 2CH4O)

Quantity Value Units Method Reference Comment
Deltar65.3kJ/molPHPMSEl-Shall, Olafsdottir, et al., 1991gas phase
Quantity Value Units Method Reference Comment
Deltar90.4J/mol*KPHPMSEl-Shall, Olafsdottir, et al., 1991gas phase

(C2H4N+ bullet Acetonitrile) + Acetonitrile = (C2H4N+ bullet 2Acetonitrile)

By formula: (C2H4N+ bullet C2H3N) + C2H3N = (C2H4N+ bullet 2C2H3N)

Quantity Value Units Method Reference Comment
Deltar39.kJ/molPHPMSMeot-Ner (Mautner), 1978gas phase
Quantity Value Units Method Reference Comment
Deltar79.J/mol*KPHPMSMeot-Ner (Mautner), 1978gas phase

(C2H4N+ bullet Acetonitrile) + Water = (C2H4N+ bullet Water bullet Acetonitrile)

By formula: (C2H4N+ bullet C2H3N) + H2O = (C2H4N+ bullet H2O bullet C2H3N)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
Deltar66.5kJ/molPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n
Quantity Value Units Method Reference Comment
Deltar103.J/mol*KPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n

(C2H4N+ bullet Acetonitrile bullet Water) + Acetonitrile = (C2H4N+ bullet 2Acetonitrile bullet Water)

By formula: (C2H4N+ bullet C2H3N bullet H2O) + C2H3N = (C2H4N+ bullet 2C2H3N bullet H2O)

Quantity Value Units Method Reference Comment
Deltar86.2kJ/molPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n
Quantity Value Units Method Reference Comment
Deltar114.J/mol*KPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n

(C2H4N+ bullet Acetonitrile bullet 4Water) + Acetonitrile = (C2H4N+ bullet 2Acetonitrile bullet 4Water)

By formula: (C2H4N+ bullet C2H3N bullet 4H2O) + C2H3N = (C2H4N+ bullet 2C2H3N bullet 4H2O)

Quantity Value Units Method Reference Comment
Deltar60.2kJ/molPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n, Entropy change calculated or estimated
Quantity Value Units Method Reference Comment
Deltar92.J/mol*KN/ADeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n, Entropy change calculated or estimated

Free energy of reaction

DeltarG° (kJ/mol) T (K) Method Reference Comment
31.318.PHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n, Entropy change calculated or estimated

C2H4N+ + Water = (C2H4N+ bullet Water)

By formula: C2H4N+ + H2O = (C2H4N+ bullet H2O)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
Deltar92.5 ± 5.9kJ/molCIDHonma, Sunderlin, et al., 1993gas phase; guided ion beam CID
Deltar95.4kJ/molPHPMSSpeller and Meot-Ner (Mautner), 1985gas phase
Deltar104.kJ/molPHPMSMeot-Ner (Mautner), 1984gas phase
Quantity Value Units Method Reference Comment
Deltar103.J/mol*KPHPMSSpeller and Meot-Ner (Mautner), 1985gas phase
Deltar119.J/mol*KPHPMSMeot-Ner (Mautner), 1984gas phase

(C2H4N+ bullet Water) + Acetonitrile = (C2H4N+ bullet Acetonitrile bullet Water)

By formula: (C2H4N+ bullet H2O) + C2H3N = (C2H4N+ bullet C2H3N bullet H2O)

Quantity Value Units Method Reference Comment
Deltar97.9kJ/molPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n
Quantity Value Units Method Reference Comment
Deltar103.J/mol*KPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n

(C2H4N+ bullet Water bullet Acetonitrile) + Water = (C2H4N+ bullet 2Water bullet Acetonitrile)

By formula: (C2H4N+ bullet H2O bullet C2H3N) + H2O = (C2H4N+ bullet 2H2O bullet C2H3N)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
Deltar64.0kJ/molPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n
Quantity Value Units Method Reference Comment
Deltar105.J/mol*KPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n

(C2H4N+ bullet Water bullet 2Acetonitrile) + Water = (C2H4N+ bullet 2Water bullet 2Acetonitrile)

By formula: (C2H4N+ bullet H2O bullet 2C2H3N) + H2O = (C2H4N+ bullet 2H2O bullet 2C2H3N)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
Deltar41.kJ/molPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n, Entropy change calculated or estimated
Quantity Value Units Method Reference Comment
Deltar92.J/mol*KN/ADeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n, Entropy change calculated or estimated

Free energy of reaction

DeltarG° (kJ/mol) T (K) Method Reference Comment
12.316.PHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n, Entropy change calculated or estimated

(C2H4N+ bullet 2Water bullet Acetonitrile) + Water = (C2H4N+ bullet 3Water bullet Acetonitrile)

By formula: (C2H4N+ bullet 2H2O bullet C2H3N) + H2O = (C2H4N+ bullet 3H2O bullet C2H3N)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
Deltar43.1kJ/molPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n
Quantity Value Units Method Reference Comment
Deltar93.3J/mol*KPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n

(C2H4N+ bullet Water) + Water = (C2H4N+ bullet 2Water)

By formula: (C2H4N+ bullet H2O) + H2O = (C2H4N+ bullet 2H2O)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
Deltar62.8 ± 7.1kJ/molCIDHonma, Sunderlin, et al., 1993gas phase; guided ion beam CID
Deltar73.2kJ/molPHPMSMeot-Ner (Mautner), 1984gas phase
Quantity Value Units Method Reference Comment
Deltar105.J/mol*KPHPMSMeot-Ner (Mautner), 1984gas phase

(C2H4N+ bullet 2Water) + Water = (C2H4N+ bullet 3Water)

By formula: (C2H4N+ bullet 2H2O) + H2O = (C2H4N+ bullet 3H2O)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
Deltar65.3kJ/molPHPMSMeot-Ner (Mautner), 1984gas phase
Quantity Value Units Method Reference Comment
Deltar104.J/mol*KPHPMSMeot-Ner (Mautner), 1984gas phase

(C2H4N+ bullet 3Water) + Water = (C2H4N+ bullet 4Water)

By formula: (C2H4N+ bullet 3H2O) + H2O = (C2H4N+ bullet 4H2O)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
Deltar46.9kJ/molPHPMSMeot-Ner (Mautner), 1984gas phase
Quantity Value Units Method Reference Comment
Deltar91.2J/mol*KPHPMSMeot-Ner (Mautner), 1984gas phase

(C2H4N+ bullet 4Water) + Water = (C2H4N+ bullet 5Water)

By formula: (C2H4N+ bullet 4H2O) + H2O = (C2H4N+ bullet 5H2O)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
Deltar43.5kJ/molPHPMSMeot-Ner (Mautner), 1984gas phase
Quantity Value Units Method Reference Comment
Deltar97.9J/mol*KPHPMSMeot-Ner (Mautner), 1984gas phase

(C2H4N+ bullet 5Water) + Water = (C2H4N+ bullet 6Water)

By formula: (C2H4N+ bullet 5H2O) + H2O = (C2H4N+ bullet 6H2O)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
Deltar42.3kJ/molPHPMSMeot-Ner (Mautner), 1984gas phase
Quantity Value Units Method Reference Comment
Deltar107.J/mol*KPHPMSMeot-Ner (Mautner), 1984gas phase

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.

Speller and Meot-Ner (Mautner), 1985
Speller, C.V.; Meot-Ner (Mautner), M., The Ionic Hydrogen Bond and Ion Solvation. 3. Bonds Involving Cyanides. Correlations with Proton Affinites, J. Phys. Chem., 1985, 81, 24, 5217, https://doi.org/10.1021/j100270a020 . [all data]

El-Shall, Olafsdottir, et al., 1991
El-Shall, M.S.; Olafsdottir, S.; Meot-ner (Mautner), M.; Sieck, L.W., Energy effects on cluster ion distributions: Beam expansion and thermochemical studies on mixed clusters of methanol and acetonitrile, Chem. Phys. Lett., 1991, 185, 3-4, 193, https://doi.org/10.1016/S0009-2614(91)85046-Y . [all data]

Honma, Sunderlin, et al., 1993
Honma, K.; Sunderlin, L.S.; Armentrout, P.B., Guided-Ion Beam Studies of the Reactions of Protonated Water Clusters, H(H2O)n+ (n = 1-4), with Acetonitrile, J. Chem. Phys., 1993, 99, 3, 1623, https://doi.org/10.1063/1.465331 . [all data]

Allison, Cramer, et al., 1991
Allison, C.E.; Cramer, J.A.; Hop, C.E.C.A.; Szulejko, J.E.; McMahon, T.B., Strong Hydrogen Bonding in Gas - Phase Ions. A High - Pressure Mass Spectrometric Study of the Proton Affinity, Proton Transfer Kinetics, and Hydrogen - Bonding Capability of Iron Pentacarbonyl, J. Am. Chem. Soc., 1991, 113, 12, 4469, https://doi.org/10.1021/ja00012a014 . [all data]

Deakyne, Meot-Ner (Mautner), et al., 1986
Deakyne, C.A.; Meot-Ner (Mautner), M.; Campbell, C.L.; Hughes, M.G.; Murphy, S.P., Multicomponent Cluster Ions. 1. The Acetonitrile - Water System, J. Chem. Phys., 1986, 90, 4648. [all data]

Meot-Ner (Mautner), 1978
Meot-Ner (Mautner), M., Solvation of the Proton by HCN and CH3CN. Condensation of HCN with Ions in the Gas Phase., J. Am. Chem. Soc., 1978, 100, 15, 4694, https://doi.org/10.1021/ja00483a012 . [all data]

Meot-Ner (Mautner), 1984
Meot-Ner (Mautner), M., The Ionic Hydrogen Bond and Ion Solvation. 2. Hydration of Onium Ions by 1 - 7 H2O Molecules. Relations Between Monomolecular, Specific and Bulk Hydration, J. Am. Chem. Soc., 1984, 106, 5, 1265, https://doi.org/10.1021/ja00317a016 . [all data]


Notes

Go To: Top, Ion clustering data, References