RT info:eu-repo/semantics/article
T1 From Norbornadiene to Norcamphor and Camphor: Reduced-Cost Semiexperimental Structural Refinement from Limited Isotopologue Data
A1 Uribe, Lina
A1 Mendolicchio, Marco
A1 Municio, Sofía
A1 Mato, Sergio
A1 Alonso, Elena
A1 Alonso, José L.
A1 León, Iker
A1 Barone, Vincenzo
K1 Laser ablation
K1 Rotational spectroscopy
K1 Gas Phase
K1 Molecular Interactions
K1 Quantum Chemistry
K1 23 Química
K1 2210 Química Física
K1 2206.07 Espectroscopia Molecular
AB We present an efficient semiexperimental protocol for determining spectroscopically accurate molecular structures from limited isotopologue data with a focus on medium-sized organic molecules. The availability of all monosubstituted isotopologues of norbornadiene enabled the determination of a complete semiexperimental (reqSE) equilibrium structure, establishing a reference for validating reduced-dimensionality approaches that avoid deuterium substitution. The rotational spectrum of norcamphor is reported here for the first time, providing a critical benchmark for assessing the method’s accuracy. By combining composite quantum-chemical calculations with a cost-effective vibrational correction scheme, the protocol achieves near-spectroscopic accuracy while substantially reducing the computational effort. This approach enables the structural characterization of large systems where extensive isotopic substitution is impractical, thereby broadening the applicability of semiexperimental methods in modern molecular spectroscopy.
PB American Chemical Society
SN 1948-7185
YR 2025
FD 2025
LK https://uvadoc.uva.es/handle/10324/81565
UL https://uvadoc.uva.es/handle/10324/81565
LA eng
NO J. Phys. Chem. Lett. 2025, 16, 25, 6523–6532
NO Producción Científica
DS UVaDOC
RD 05-feb-2026