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, MgC₂${\mathrm{H}}_2^{+}$, have also been briefly stated.

MgC ₂ H _2的三种异构体，magnesaprop-2-yne（1），magnesapropadiene（2）和magnesacyclopropene（3）在理论上已使用密度泛函理论和偶联簇方法进行了表征。实验数据当前没有可用的所有三种异构体（1，2，和3的MGC）₂ ħ ₂在这里学习。因此，通过高水平的量子化学计算已记录了高能和光谱信息，这可能鼓励对这些简单的有机镁分子进行实验研究。考虑到IRC + 10216中存在MgCCH，据推测MgC ₂ H _2的某些异构体是实验室分子光谱和放射天文研究的潜在目标分子。在这里要注意，对于偶极矩值1是$〜$0.0094在理论的ae-CCSD（T）/ aug-cc-pCVTZ级别上的德拜。阳离子的相对稳定性，MgC ₂${\mathrm{H}}_2^{+}$，也作了简要说明。