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- W3036699211 startingPage "110899" @default.
- W3036699211 abstract "Three isomers of MgC2H2, magnesaprop-2-yne (1), magnesapropadiene (2), and magnesacyclopropene (3), have been theoretically characterized using density functional theory and coupled-cluster methods. Experimental data are currently not available for all the three isomers (1, 2, and 3) of MgC2H2 studied here. Thus, energetic and spectroscopic information have been documented through high-level quantum chemical calculations, which may encourage experimental studies on these simple organomagnesium molecules. Considering the presence of MgCCH in IRC + 10216, it is hypothesized that some of the isomers of MgC2H2 are potential target molecules for both laboratory molecular spectroscopic and radioastronomical studies. It is noted here that the dipole moment value for 1 is ~ 0.0094 Debye at the ae-CCSD(T)/aug-cc-pCVTZ level of theory. Relative stabilities of the cations, MgC2H2+, have also been briefly stated." @default.
- W3036699211 created "2020-06-25" @default.
- W3036699211 creator A5015766644 @default.
- W3036699211 date "2020-10-01" @default.
- W3036699211 modified "2023-10-04" @default.
- W3036699211 title "MgC2H2 isomers – simple penta-atomic molecules missing in the laboratory" @default.
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- W3036699211 doi "https://doi.org/10.1016/j.chemphys.2020.110899" @default.
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