Why Are MgC₃H Isomers Missing in the Interstellar Medium?

ABSTRACT: Considering the recent findings of linear doublet (²Σ⁺) MgC_nH isomers (n = 2, 4, and 6) in the evolved carbon star IRC+10216, various structural isomers of MgC₃H and MgC₃H⁺ are theoretically investigated here. For MgC₃H, 11 doublet and 8 quartet stationary points ranging from 0.0 to 71.8 and 0.0 to 110.1 kcal mol^-1, respectively, have been identified initially at the UωB97XD/6-311++G(2d,2p) level. To get accurate relative energies, further energy evaluations are carried out for all isomers with coupled cluster methods and thermochemical modules such as G3//B3LYP, G4MP2, and CBS-QB3 methods. Unlike the even series, where the global minima are linear molecules with a Mg atom at one end, in t

SUBMITTER: Panda S 

PROVIDER: S-EPMC9382639 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature