Production and detection of short-lived metal-containing molecules in the gas phase: a review

Beardah, Matthew S.; Ellis, Andrew M.

doi:10.1002/(sici)1097-4660(199909)74:9<863::aid-jctb115>3.0.co;2-f

Cited by 5 publications

(3 citation statements)

References 33 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In 2014, tentative assignments for MgC 2 H in IRC+10216 were given 1 and in 2019 it was confirmed by Cernicharo and co-workers. 2 Ellis and co-workers have recorded the laser-induced fluorescence spectra of MgC 2 H. 53 While the electronic spectra of MgC 2n H (n = 1, 2, and 3) have already been recorded, 32,54 to the best of our knowledge, neither theoretical nor 7) have been studied in the past theoretically. 39−41 Vibrational spectrum of the linear Mg − C 3 anion has been recorded elsewhere using FT infrared (FTIR) spectroscopy.…”

Section: ■ Introductionmentioning

confidence: 99%

See 1 more Smart Citation

MgC₆H₂ Isomers: Potential Candidates for Laboratory and Radioastronomical Studies

et al. 2020

View full text Add to dashboard Cite

Eighty three stationary points of MgC6H2 isomers spanning from 0 to 215 kcal mol–1 have been theoretically identified using density functional theory at the B3LYP/6-311++G(2d,2p) level of theory. Among them, four low-lying isomers lying within 23.06 kcal mol–1 (1 eV) have been further characterized in detail using high-level coupled-cluster (CC) methods. The thermodynamically most stable isomer turns out to be 1-magnesacyclohepta-4-en-2,6-diyne (1). The other three isomers, 3-magnesahepta-1,4,6-triyne (2), 1-magnesacyclohepta-2,3,4-trien-6-yne (3), and 1-magnesahepta-2,4,6-triyne (4) lie 8.24, 19.76, and 21.36 kcal mol–1, respectively, above 1 at the ae-CCSD(T)/cc-pCVTZ level of theory. All the four isomers are polar with a permanent electric dipole moment (μ ≠ 0). Hence, they are potential candidates for rotational spectroscopic studies. Considering the recent identification of magnesium-bearing hydrocarbons such as, MgC2H and MgC4H in IRC+10216, it is believed that the current theoretical data may be of relevance to laboratory molecular spectroscopic and radioastronomical studies on MgC6H2 isomers. The energetic and spectroscopic information gathered in this study would aid the detection of low-lying MgC6H2 isomers in the laboratory, which are indispensable for radioastronomical studies. It is also noted here that neither the National Institute of Standards and Technology Chemistry WebBook nor the Kinetic Database for Astrochemistry lists any isomer of MgC6H2 at the moment. Therefore, these isomers are studied here theoretically for the very first time.

show abstract

Section: ■ Introductionmentioning

confidence: 99%

“…Ellis and co-workers have recorded the laser-induced fluorescence spectra of MgC 2 H . While the electronic spectra of MgC 2 n H ( n = 1, 2, and 3) have already been recorded, , to the best of our knowledge, neither theoretical nor experimental data are currently available for MgC 6 H 2 isomers.…”

Section: Introductionmentioning

confidence: 99%

MgC₆H₂ Isomers: Potential Candidates for Laboratory and Radioastronomical Studies

et al. 2020

View full text Add to dashboard Cite

show abstract

“…Though several experimental studies have been carried out to record the electronic transitions of MgC 2 n H ( n = 1–3) in the visible region (in the gas phase), − the number of experimental studies for the odd series MgC 2 n –1 H ( n ≥ 2) appears to be limited. In the past, Largo and co-workers carried out theoretical studies for MgC 3 and MgC 3 H + isomers at the MP2(full)/6-311G(d) and B3LYP/6-311G(d) levels. , Dong et al have observed a great number of magnesium carbon hydride clusters (Mg m C n H x ) by the ablation of Mg foil into a mixture of 10% CH 4 /He expansion gas in their mass spectra .…”

Section: Introductionmentioning

confidence: 99%

Why Are MgC₃H Isomers Missing in the Interstellar Medium?

et al. 2022

View full text Add to dashboard Cite

Considering the recent findings of linear doublet ( 2 Σ + ) MgC n H isomers ( n = 2, 4, and 6) in the evolved carbon star IRC+10216, various structural isomers of MgC 3 H and MgC 3 H + are theoretically investigated here. For MgC 3 H, 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 the case of MgC 3 H, the global minimum geometry turns out to be a cyclic isomer, 2-magnesabicyclo[1.1.0]but-1,3,4-triyl ( 1 , C 2 v , 2 A 1 ). In addition, five low-lying isomers, magnesium-substituted cyclopropenylidene ( 2 , C s , 2 A ′), 1-magnesabut-2,3-dien-1-yl-4-ylidene ( 3 , C s , 2 A ″), 1-magnesabut-2-yn-1-yl-4-ylidene ( 4 , C s , 2 A ″), 2λ 3 -magnesabicyclo[1.1.0]but-1,3-diyl-4-ylidene ( 5 , C 2 v ;, 2 A 1 ), and 1-magnesabut-2,3-dien-2-yl-4-ylidene ( 6 , C ∞v , 2 Σ + ), were also identified. The doublet linear isomer of MgC 3 H, 1-magnesabutatrienyl ( 10 , C ∞v , 2 Σ + ) turns out to be a minimum but lies 54.1 kcal mol –1 above 1 at the ROCCSD(T)/cc-pVTZ level. The quartet ( 4 Σ + ) electronic state of 10 was also found to be a minimum, but it lies 8.0 kcal mol –1 above 1 at the same level. Among quartets, isomer 10 is the most stable molecule. The next quartet electronic state (of isomer 11 ) is 34.4 kcal mol –1 above 10 , and all other quartet electronic states of other isomers are not energetically close to low-lying ...

show abstract

Formation, Chemistry and Structure of Organomagnesium Species in Solvent‐Free Environments

O’Hair

2009

Patai's Chemistry of Functional Groups

View full text Add to dashboard Cite

Introduction Formation of Organomagnesium Species in Solvent‐Free Environments Bimolecular Reactions of Organomagnesium Ions in the Gas Phase Unimolecular Reactions of Organomagnesium Ions in the Gas Phase Structures of Organomagnesiums and Magnesium Halides in the Gas Phase Concluding Remarks Acknowledgments

show abstract

Production and detection of short-lived metal-containing molecules in the gas phase: a review

Cited by 5 publications

References 33 publications

MgC₆H₂ Isomers: Potential Candidates for Laboratory and Radioastronomical Studies

MgC₆H₂ Isomers: Potential Candidates for Laboratory and Radioastronomical Studies

Why Are MgC₃H Isomers Missing in the Interstellar Medium?

Formation, Chemistry and Structure of Organomagnesium Species in Solvent‐Free Environments

Contact Info

Product

Resources

About

Production and detection of short-lived metal-containing molecules in the gas phase: a review

Cited by 5 publications

References 33 publications

MgC6H2 Isomers: Potential Candidates for Laboratory and Radioastronomical Studies

MgC6H2 Isomers: Potential Candidates for Laboratory and Radioastronomical Studies

Why Are MgC3H Isomers Missing in the Interstellar Medium?

Formation, Chemistry and Structure of Organomagnesium Species in Solvent‐Free Environments

Contact Info

Product

Resources

About

MgC₆H₂ Isomers: Potential Candidates for Laboratory and Radioastronomical Studies

MgC₆H₂ Isomers: Potential Candidates for Laboratory and Radioastronomical Studies

Why Are MgC₃H Isomers Missing in the Interstellar Medium?