Density Functional Theory Calculations on the Interstellar Formation of Biomolecules

Abstract

The density functional theory (DFT) is the most versatile electronic structure method used in quantum chemical calculations, and is increasingly applied in astrochemical research. This mini-review provides an overview of the applications of DFT calculations in understanding the chemistry that occurs in star-forming regions. We survey investigations into the formation of biologically-relevant compounds such as nucleobases in the interstellar medium, and also covers the formation of both achiral and chiral amino acids, as well as biologically-relevant molecules such as sugars, and nitrogen-containing polycyclic aromatic hydrocarbons. Additionally, DFT calculations are used to estimate the potential barriers for chemical reactions in astronomical environments. We conclude by noting several areas that require more research, such as the formation pathways of chiral amino acids, complex sugars and other biologically-important molecules, and the role of environmental factors in the formation of interstellar biomolecules.

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• Machine-learning identified molecular fragments responsible for infrared emission features of polycyclic aromatic hydrocarbons
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