Nonplanar distortions and strain energies of polycyclic aromatic hydrocarbons

The Journal of Physical Chemistry. B
Cheng H SunHui M Cheng

Abstract

On the basis of HF/6-31G(d) optimized structures, the nonplanar distortions of 135 polycyclic aromatic hydrocarbons (PAHs) have been classified as splitting (S-) and arching (A-) distortions. Three bay structures are proposed as the structural origin of S-distortion. Due to the limitation of sample molecules, a set of universal motifs for molecules containing A-distortions is not available; however, a set of motifs and parameters are developed for the semiquantitative estimation of the nonplanar strain energies of PAHs containing the corannulene structure, and the differences between the E(np) values from quantum calculations and those from these estimations vary from -5.60 to 5.51 kcal/mol. The above results are fundamentally important for the understanding of nonplanar distortion of PAHs and fullerenes, and this method can also be employed to semiquantitatively estimate strain energies of such molecules containing hundreds of carbon atoms.

References

Jul 21, 2006·The Journal of Physical Chemistry. B·C H SunH M Cheng

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Citations

Sep 17, 2011·Physical Chemistry Chemical Physics : PCCP·Michał A DobrowolskiMichał K Cyrański
Sep 19, 2008·The Journal of Organic Chemistry·Michał A DobrowolskiPaul von Ragué Schleyer
May 28, 2021·Chemical Science·Gabrielle A LeithNatalia B Shustova

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