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 ...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 cover 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.展开更多
基金financial support from the National Natural Science Foundation of China(NSFC,grant Nos.11964002,22168002)the Natural Science Foundation of Guangxi Province(2020GXNSFAA159119)。
文摘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 cover 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.
