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Why Are MgC3H Isomers Missing in the Interstellar Medium?

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Area of Science:

  • Astrochemistry
  • Computational Chemistry
  • Quantum Chemistry

Background:

  • Recent detection of linear magnesium carbon hydride (MgCH) isomers in IRC+10216.
  • Need for theoretical investigation of MgC3H and MgC3H+ isomers.
  • Comparison with even-numbered MgCxH (x=2,4,6) series.

Purpose of the Study:

  • To theoretically investigate structural isomers of MgC3H and MgC3H+.
  • To determine the most stable geometries and relative energies.
  • To provide data for astrophysical observations and laboratory experiments.

Main Methods:

  • Initial identification of stationary points using UωB97XD/6-311++G(2d,2p) level.
  • Accurate energy evaluation using coupled cluster methods (ROCCSD(T)/cc-pVTZ).
  • Thermochemical calculations using G3//B3LYP, G4MP2, and CBS-QB3 methods.

Main Results:

  • Global minimum for MgC3H is a cyclic isomer (2-magnesabicyclo[1.1.0]but-1,3,4-triyl), unlike linear even-numbered counterparts.
  • Several low-lying doublet and quartet isomers identified for MgC3H.
  • Cyclic isomers are also favored for MgC3H+; linear isomer is a saddle point.
  • Low-lying MgC3H+ cations exhibit high polarity (>7.00 D).

Conclusions:

  • MgC3H and MgC3H+ exhibit a preference for cyclic structures, contrasting with linear even-numbered MgCxH.
  • Identified isomers are kinetically stable, suggesting potential detectability.
  • Theoretical data provides crucial insights for radioastronomers and laboratory astrophysicists.