Density Functional Theory Calculations on the Interstellar Formation of Biomolecules  

作　　者：Qingli Liao Junzhi Wang Peng Xie Enwei Liang Zhao Wang 

机构地区：[1]Laboratory for Relativistic Astrophysics,Department of Physics,Guangxi University,Nanning 530004,China [2]School of Chemistry and Chemical Engineering,Guangxi University,Nanning 530004,China

出　　处：《Research in Astronomy and Astrophysics》2023年第12期7-18,共12页天文和天体物理学研究（英文版）

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)。

摘　　要：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.

关 键 词：astrochemistry-molecular processes-methods LABORATORY molecular-astrobiology 

分 类 号：P148[天文地球—天体物理]