1,3-Hexadiyne

Formula: C₆H₆
Molecular weight: 78.1118
IUPAC Standard InChI: InChI=1S/C6H6/c1-3-5-6-4-2/h1H,4H2,2H3
IUPAC Standard InChIKey: AKOJBFZCIRFXBA-UHFFFAOYSA-N
CAS Registry Number: 4447-21-6
Chemical structure:
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Gas phase ion energetics data

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Data compiled as indicated in comments:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

View reactions leading to C₆H₆⁺ (ion structure unspecified)

Ionization energy determinations

IE (eV)	Method	Reference	Comment
9.41	PE	Rosenstock, Dannacher, et al., 1982	LBLHLM
9.25	EI	Momigny, Brakier, et al., 1962	RDSH

Appearance energy determinations

Ion	AE (eV)	Other Products	Method	Reference	Comment
CH₃⁺	18.50	?	EI	Momigny, Brakier, et al., 1962	RDSH
C₃H₃⁺	≤11.8	C₃H₃	PI	Dannacher, Stadelmann, et al., 1981	LLK
C₃H₃⁺	12.20	?	EI	Momigny, Brakier, et al., 1962	RDSH
C₄H₂⁺	12.2 ± 0.15	C₂H₄	PI	Dannacher, Stadelmann, et al., 1981	LLK
C₄H₂⁺	14.15	?	EI	Momigny, Brakier, et al., 1962	RDSH
C₄H₃⁺	14.0 ± 0.15	C₂H₃	PI	Dannacher, Stadelmann, et al., 1981	LLK
C₄H₃⁺	15.50	?	EI	Momigny, Brakier, et al., 1962	RDSH
C₄H₄⁺	≤11.8	C₂H₂	PI	Dannacher, Stadelmann, et al., 1981	LLK
C₄H₄⁺	12.	C₂H₂	EI	Momigny, Brakier, et al., 1962	RDSH
C₅H₂⁺	>17.0	CH₄	PI	Dannacher, Stadelmann, et al., 1981	LLK
C₅H₃⁺	12.2 ± 0.15	CH₃	PI	Dannacher, Stadelmann, et al., 1981	LLK
C₆H₃⁺	17.92	H₂+H	EI	Momigny, Brakier, et al., 1962	RDSH
C₆H₄⁺	≤11.8	H₂	PI	Dannacher, Stadelmann, et al., 1981	LLK
C₆H₄⁺	11.07	H₂	EI	Momigny, Brakier, et al., 1962	RDSH
C₆H₅⁺	≤11.8	H	PI	Dannacher, Stadelmann, et al., 1981	LLK
C₆H₅⁺	11.50	H	EI	Momigny, Brakier, et al., 1962	RDSH

References

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Rosenstock, Dannacher, et al., 1982
Rosenstock, H.M.; Dannacher, J.; Liebman, J.F., The role of excited electronic states in ion fragmentation: C₆H₆⁺, Radiat. Phys. Chem., 1982, 20, 7. [all data]

Momigny, Brakier, et al., 1962
Momigny, J.; Brakier, L.; D'Or, L., Comparaison entre les effets de l'impact electronique sur le benzene et sur les isomeres du benzene en chaine ouverte, Bull. Classe Sci. Acad. Roy. Belg., 1962, 48, 1002. [all data]

Dannacher, Stadelmann, et al., 1981
Dannacher, J.; Stadelmann, J.P.; Vogt, J., On the decay of electronically excited 1,3-hexadiyne cations, Int. J. Mass Spectrom. Ion Processes, 1981, 38, 69. [all data]

Notes

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Symbols used in this document:

AE Appearance energy
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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