Propalene

Propalene
Names
	IUPAC name Bicyclo[1.1.0]buta-1,3-diene
	Other names Propalene, Bicyclobutadiene
Identifiers
CAS Number	13969-14-7 ;
3D model (JSmol)	Interactive image;
ChemSpider	35806075;
PubChem CID	20577920;
CompTox Dashboard (EPA)	DTXSID90608913 ;
	InChI InChI=1S/C4H2/c1-3-2-4(1)3/h1-2H Key: QYGHRDRLUMAIGS-UHFFFAOYSA-N;
	SMILES C1=C2C1=C2;
Properties
Chemical formula	C4H2
Molar mass	50.060 g·mol−1
	Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa). (what is ?) Infobox references

Propalene or bicyclo[1.1.0]buta-1,3-diene is a polycyclic hydrocarbon composed of two fused cyclopropene rings.^[1]^[2] Computational studies indicate that the molecule is planar, with the carbon framework forming a parallelogram that has distinctly alternating short and long carbon–carbon bonds.^[3]

References

^ Toyota, Azumao; Nakajima, Takeshi (1979). "The nonsinglet instabilities of the hartree-fock solutions for nonalternant hydrocarbons". Theoretica Chimica Acta. 53 (4): 297–308. doi:10.1007/BF00555689.
^ D. P. Craig (1951). "cycloButadiene and some other pseudoaromatic compounds". J. Chem. Soc.: 3175–3182. doi:10.1039/JR9510003175.
^ Koseki, Shiro; Toyota, Azumao; Muramatsu, Takasi; Asada, Toshio; Matsunaga, Nikita (2016). "Numerical Estimation of the Pseudo-Jahn–Teller Effect Using Nonadiabatic Coupling Integrals in Monocyclic and Bicyclic Conjugated Molecules". Journal of Physical Chemistry A. 120 (51): 10207–10215. Bibcode:2016JPCA..12010207K. doi:10.1021/acs.jpca.6b09632.

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[1] Toyota, Azumao; Nakajima, Takeshi (1979). "The nonsinglet instabilities of the hartree-fock solutions for nonalternant hydrocarbons". Theoretica Chimica Acta. 53 (4): 297–308. doi:10.1007/BF00555689.

[2] D. P. Craig (1951). "cycloButadiene and some other pseudoaromatic compounds". J. Chem. Soc.: 3175–3182. doi:10.1039/JR9510003175.

[3] Koseki, Shiro; Toyota, Azumao; Muramatsu, Takasi; Asada, Toshio; Matsunaga, Nikita (2016). "Numerical Estimation of the Pseudo-Jahn–Teller Effect Using Nonadiabatic Coupling Integrals in Monocyclic and Bicyclic Conjugated Molecules". Journal of Physical Chemistry A. 120 (51): 10207–10215. Bibcode:2016JPCA..12010207K. doi:10.1021/acs.jpca.6b09632.

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See also

References