Propadienylidene


Gas phase ion energetics 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:
LL - Sharon G. Lias and Joel F. Liebman
B - John E. Bartmess

View reactions leading to C3H2+ (ion structure unspecified)

Electron affinity determinations

EA (eV) Method Reference Comment
1.7957 ± 0.0010N/AStanton, Garand, et al., 2012B
1.7940 ± 0.0080LPESRobinson, Polak, et al., 1995neutral triplet state: 29.7±0.2 kcal/mol up; B
1.794 ± 0.025LPESOakes and Ellison, 1986From propene discharge; geometry unspecified. Liekly linear/bent form ( Sheehan, Parsons, et al., 2008); B

Ionization energy determinations

IE (eV) Method Reference Comment
10.43 ± 0.02PIClauberg, Minsek, et al., 1992LL

Vibrational and/or electronic energy levels

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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: Marilyn E. Jacox

State:   C


 Energy 
 (cm-1
 Med.   Transition   λmin 
 (nm) 
 λmax 
 (nm) 
 References

To = 39063 Ne C-X 212 256 Hodges, McMahon, et al., 2000
To = 38650 ± 160 Ar C-X 213 259 Stanton, DePinto, et al., 1997


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

a1 C3 s-stretch 1000 T Ne AB Hodges, McMahon, et al., 2000
C3 s-stretch 900 T Ar AB Stanton, DePinto, et al., 1997

State:   c


 Energy 
 (cm-1
 Med.   Transition   λmin 
 (nm) 
 λmax 
 (nm) 
 References

To = 20943 ± 11 gas Stanton, Garand, et al., 2012


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

a1 4 960 ± 50 gas PE Stanton, Garand, et al., 2012

State:   B


 Energy 
 (cm-1
 Med.   Transition   λmin 
 (nm) 
 λmax 
 (nm) 
 References

gas B-X 442 546 Maier, Walker, et al., 2011
To = 16426 Ne B-X 403 609 Hodges, McMahon, et al., 2000
Maier, Walker, et al., 2011
Stanton, Garand, et al., 2012
To = 18720 ± 80 U Ar B-X 382 535 Stanton, DePinto, et al., 1997


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

a1 2 C3 a-stretch 2120 Ne AB Hodges, McMahon, et al., 2000
985 Ne AB Hodges, McMahon, et al., 2000
1000 T Ar AB Stanton, DePinto, et al., 1997

State:   A


 Energy 
 (cm-1
 Med.   Transition   λmin 
 (nm) 
 λmax 
 (nm) 
 References

To = 13677 ± 11 gas A-X 616 633 Birza, Chirokolava, et al., 2005
Achkasova, Araki, et al., 2006
Maier, Walker, et al., 2011
Stanton, Garand, et al., 2012
To = 13975 U Ne A-X 612 716 Hodges, McMahon, et al., 2000
Maier, Walker, et al., 2011
To = 13960 U Ar Stanton, DePinto, et al., 1997


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

a1 2 1557 ± 90 gas PE Stanton, Garand, et al., 2012

State:   b


 Energy 
 (cm-1
 Med.   Transition   λmin 
 (nm) 
 λmax 
 (nm) 
 References

To = 11950 ± 30 gas Stanton, Garand, et al., 2012


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

b2 9 153 H gas PE Stanton, Garand, et al., 2012

State:   a


 Energy 
 (cm-1
 Med.   Transition   λmin 
 (nm) 
 λmax 
 (nm) 
 References

To = 10354 ± 11 gas Robinson, Polak, et al., 1995
Stanton, Garand, et al., 2012


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

a1 4 1084 ± 11 gas PE Stanton, Garand, et al., 2012
b2 9 157 H gas PE Stanton, Garand, et al., 2012

State:   X


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

a1 1 CH2 s-stretch 3059.6 Ar IR Maier, Reisenauer, et al., 1987
Huang and Graham, 1990
1 CH2 s-stretch 3049.5 Ar IR Maier, Reisenauer, et al., 1987
Huang and Graham, 1990
2 C3 a-stretch 1956 ± 11 gas PE Stanton, Garand, et al., 2012
2 C3 a-stretch 1963.2 Ar IR Maier, Reisenauer, et al., 1987
Huang and Graham, 1990
Seburg, Pattersosn, et al., 1997
2 C3 a-stretch 1952.2 Ar IR Maier, Reisenauer, et al., 1987
Huang and Graham, 1990
Seburg, Pattersosn, et al., 1997
3 CH2 scissors 1449.3 Ar IR Maier, Reisenauer, et al., 1987
Huang and Graham, 1990
Seburg, Pattersosn, et al., 1997
3 CH2 scissors 1446.9 Ar IR Maier, Reisenauer, et al., 1987
Huang and Graham, 1990
Seburg, Pattersosn, et al., 1997
4 C3 s-stretch 1111 ± 11 gas PE Stanton, Garand, et al., 2012
b1 5 H2CC OPLA 995 H gas PE Stanton, Garand, et al., 2012
5 H2CC OPLA 1003.0 Ar IR Maier, Reisenauer, et al., 1987
Huang and Graham, 1990
Seburg, Pattersosn, et al., 1997
5 H2CC OPLA 999.2 Ar IR Maier, Reisenauer, et al., 1987
Huang and Graham, 1990
Seburg, Pattersosn, et al., 1997
6 Deformation 206 H gas PE Stanton, Garand, et al., 2012
b2 8 CH2 rock 1025.0 Ar IR Maier, Reisenauer, et al., 1987

Additional references: Jacox, 1994, page 248; Jacox, 1998, page 277; Jacox, 2003, page 262; Vrtilek, Gottlieb, et al., 1990; Gottlieb, Killian, et al., 1993; Lovas, Suenram, et al., 1992; Seburg and McMahon, 1995; Noller, Margraf, et al., 2009

Notes

H(1/2)(2ν)
UUpper bound
TTentative assignment or approximate value
oEnergy separation between the v = 0 levels of the excited and electronic ground states.

References

Go To: Top, Gas phase ion energetics data, Vibrational and/or electronic energy levels, NIST Subscription Links, Notes

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

Stanton, Garand, et al., 2012
Stanton, J.F.; Garand, E.; Kim, J.; Yacovitch, T.I.; Hock, C.; Case, A.S.; Miller, E.M.; Lu, Y.J.; Vogelhuber, K.M.; Wren, S.W.; Ichino, T.; Maier, J.P.; McMahon, R.J.; Osborn, D.L.; Neumark, D.M.; Li, Ground and low-lying excited states of propadienylidene (H2C=C=C:) obtained by negative ion photoelectron spectroscopy, J. Chem. Phys., 2012, 136, 13, 134312, https://doi.org/10.1063/1.3696896 . [all data]

Robinson, Polak, et al., 1995
Robinson, M.S.; Polak, M.L.; Bierbaum, V.M.; DePuy, C.H.; Lineberger, W.C., Experimental Studies of Allene, Methylacetylene, and the Propargyl Radical: Bond Dissociation Energies, Gas-Phase Acidities, and Ion-Molecule Chemistry, J. Am. Chem. Soc., 1995, 117, 25, 6766, https://doi.org/10.1021/ja00130a017 . [all data]

Oakes and Ellison, 1986
Oakes, J.M.; Ellison, G.B., Photoelectron spectroscopy of radical anions, Tetrahedron, 1986, 42, 6263. [all data]

Sheehan, Parsons, et al., 2008
Sheehan, S.M.; Parsons, B.F.; Zhou, J.; Garand, E.; Yen, T.A.; Moore, D.T.; Neumark, D.M., Characterization of cyclic and linear C3H- and C3H via anion photoelectron spectroscopy, J. Chem. Phys., 2008, 128, 3, 034301, https://doi.org/10.1063/1.2812561 . [all data]

Clauberg, Minsek, et al., 1992
Clauberg, H.; Minsek, D.W.; Chen, P., Mass and photoelectron spectroscopy of C3H2. ΔHf of singlet carbenes deviate from additivity by their singlet-triplet gaps, J. Am. Chem. Soc., 1992, 114, 99. [all data]

Hodges, McMahon, et al., 2000
Hodges, J.A.; McMahon, R.J.; Sattelmeyer, K.W.; Stanton, J.F., Electronic Spectrum of Propadienylidene (H, Astrophys. J., 2000, 544, 2, 838, https://doi.org/10.1086/317251 . [all data]

Stanton, DePinto, et al., 1997
Stanton, J.F.; DePinto, J.T.; Seburg, R.A.; Hodges, J.A.; McMahon, R.J., Electronic Spectrum of Propadienylidene (H, J. Am. Chem. Soc., 1997, 119, 2, 429, https://doi.org/10.1021/ja961900b . [all data]

Maier, Walker, et al., 2011
Maier, J.P.; Walker, G.A.H.; Bohlender, D.A.; Mazzotti, F.J.; Raghunandan, R.; Fulara, J.; Garkusha, I.; Nagy, A., IDENTIFICATION OF H, Astrophys. J., 2011, 726, 1, 41, https://doi.org/10.1088/0004-637X/726/1/41 . [all data]

Birza, Chirokolava, et al., 2005
Birza, P.; Chirokolava, A.; Araki, M.; Kolek, P.; Maier, J.P., Rotationally resolved electronic spectrum of propadienylidene, J. Mol. Spectrosc., 2005, 229, 2, 276, https://doi.org/10.1016/j.jms.2004.10.001 . [all data]

Achkasova, Araki, et al., 2006
Achkasova, F.; Araki, M.; Denisov, A.; Maier, J.P., Gas phase electronic spectrum of propadienylidene C3H2, J. Mol. Spectrosc., 2006, 237, 1, 70, https://doi.org/10.1016/j.jms.2006.02.013 . [all data]

Maier, Reisenauer, et al., 1987
Maier, G.; Reisenauer, H.P.; Schwab, W.; Carsky, P.; Hess, B.A., Jr.; Schaad, L.J., Vinylidene carbene: a new C3H2 species, J. Am. Chem. Soc., 1987, 109, 17, 5183, https://doi.org/10.1021/ja00251a023 . [all data]

Huang and Graham, 1990
Huang, J.W.; Graham, W.R.M., Fourier transform infrared study of tricarbon hydride radicals trapped in Ar at 10 K, J. Chem. Phys., 1990, 93, 3, 1583, https://doi.org/10.1063/1.459137 . [all data]

Seburg, Pattersosn, et al., 1997
Seburg, R.A.; Pattersosn, E.V.; Stanton, J.F.; McMahon, R.J., Structures, Automerizations, and Isomerizations of C, J. Am. Chem. Soc., 1997, 119, 25, 5847, https://doi.org/10.1021/ja9638869 . [all data]

Jacox, 1994
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules, American Chemical Society, Washington, DC, 1994, 464. [all data]

Jacox, 1998
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules: supplement A, J. Phys. Chem. Ref. Data, 1998, 27, 2, 115-393, https://doi.org/10.1063/1.556017 . [all data]

Jacox, 2003
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules: supplement B, J. Phys. Chem. Ref. Data, 2003, 32, 1, 1-441, https://doi.org/10.1063/1.1497629 . [all data]

Vrtilek, Gottlieb, et al., 1990
Vrtilek, J.M.; Gottlieb, C.A.; Gottlieb, E.W.; Killian, T.C.; Thaddeus, P., Laboratory detection of propadienylidene, H2CCC, Astrophys. J., 1990, 364, L53, https://doi.org/10.1086/185873 . [all data]

Gottlieb, Killian, et al., 1993
Gottlieb, C.A.; Killian, T.C.; Thaddeus, P.; Botschwina, P.; Flugge, J.; Oswald, M., Structure of propadienylidene, H2CCC, J. Chem. Phys., 1993, 98, 6, 4478, https://doi.org/10.1063/1.465007 . [all data]

Lovas, Suenram, et al., 1992
Lovas, F.J.; Suenram, R.D.; Ogata, T.; Yamamoto, S., Microwave spectra and electric dipole moments for low-J levels of interstellar radicals: SO, C2S, C3S, c-HC3, CH2CC, and c-C3H2, Astrophys. J., 1992, 399, 325, https://doi.org/10.1086/171928 . [all data]

Seburg and McMahon, 1995
Seburg, R.A.; McMahon, R.J., Auto- und Isomerisierungen im System Propinyliden (HCCCH), Propadienyliden (H2CCC) und Cyclopropenyliden (c-C3H2), Angew. Chem., 1995, 107, 18, 2198, https://doi.org/10.1002/ange.19951071826 . [all data]

Noller, Margraf, et al., 2009
Noller, B.; Margraf, M.; Schroter, C.; Schultz, T.; Fischer, I., Excited-state lifetime of propadienylidene, l-C3H2, Phys. Chem. Chem. Phys., 2009, 11, 26, 5353, https://doi.org/10.1039/b901765h . [all data]


Notes

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