About 100 organic molecules were detected in space. The minimum energy principle explains the ratio of abundances of the isomeric and related compounds but in some cases does not. We found that molecular polarizability (α) correlates with abundances of interstellar/circumstellar species and can be used as an additional criterion of survivability and detectability of organic compounds in space. 
We report on structure–polarizability relations for the title compounds and demonstrate their use in astrochemistry. The mean polarizabilities were computed with the PBE density functional in combination with diverse basis sets.
The experimental yields of polyynes decrease with the growing chain but the energies indicate thermodynamic stability even of the long chains. In contrast, α increases with the molecular size reflecting their kinetic instability and, hence, correlates with the yields. There is a similar trend for fullerene trimers (C60)3. Other examples from the C60 and C70 chemistry of are discussed.
The minimum-energy PAH isomers are usually flat as the minimum-polarizability species are not. In 2018, based on α values, we proposed the formation of nonplanar PAHs [4]- and [5]helicenes in addition to planar ones. In 2019, these PAHs were detected as major isomers by Kaiser group in laboratory experiments simulating interstellar conditions.
Key points of why molecular polarizability is relevant to the survivability of chemical compounds are discussed.
Acknowledgments
The friendly support and suggestions of Prof. Franco Cataldo (Actinium Chemical Research, Italy) and Dr. Domingo Aníbal Garcia-Hernandez (Instituto de Astrofísica de Canarias, Spain) are warmly recognized. 
This research was partly supported by Russian Foundation for Basic Research (project number 19-03-00716).

Molecular polarizability in astrochemistry of PAHs, polyynes and fullerenes

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

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