Isolation and Crystallographic Characterization of Two, Nonisolated Pentagon Endohedral Fullerenes: Ho 3 N@ C 2 (22010)‐C 78 and Tb 3 N@ C 2 (22010)‐C 78
- Award ID(s):
- 1807637
- PAR ID:
- 10165349
- Date Published:
- Journal Name:
- Chemistry – A European Journal
- Volume:
- 25
- Issue:
- 54
- ISSN:
- 0947-6539
- Page Range / eLocation ID:
- 12545 to 12551
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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The 1 H- and 2 H-1,2,3-triazoles are isomeric five-membered ring, aromatic heterocycles that may undergo chemical equilibration by virtue of intramolecular hydrogen migration (tautomerization). Using millimeter-wave spectroscopy in the 130–375 GHz frequency range, we measured the spectroscopic constants for thirteen 1 H-1,2,3-triazole and sixteen 2 H-1,2,3-triazole isotopologues. Herein, we provide highly accurate and highly precise semi-experimental equilibrium ( r e SE ) structures for the two tautomers based on the spectroscopic constants of each set of isotopologues, together with vibration–rotation interaction and electron-mass distribution corrections calculated using coupled-cluster singles, doubles, and perturbative triples calculations [CCSD(T)/cc-pCVTZ]. The resultant structures are compared with a “best theoretical estimate” (BTE), which has recently been shown to be in exceptional agreement with the semi-experimental equilibrium structures of other aromatic molecules. Bond distances of the 1 H tautomer are determined to <0.0008 Å and bond angles to <0.2°. For the 2 H tautomer, bond angles are also determined to <0.2°, but bond distances are less precise (2σ ≤ 0.0015). Agreement between BTE and r e SE values is discussed.more » « less
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