The structure and electric dipole moment of camphor determined by rotational spectroscopy
文献信息
Z. Kisiel, O. Desyatnyk, E. Białkowska-Jaworska, L. Pszczółkowski
The rotational spectrum of camphor was investigated for the first time. Accurate spectroscopic constants for the parent isotopomer were determined from measurements in supersonic expansion at 6.7–18.5 GHz, and on a room-temperature sample at 173–222 GHz. All three types of allowed dipole moment transitions, μa, μb, μc, were observed. The supersonic expansion spectrum allowed measurement, in natural abundance, of all ten singly substituted 13C isotopomers, as well as of the 18O isotopomer. The rotational constants were used to determine the rs, r0, and the r(1)m gas-phase geometries of the camphor molecule. The electric dipole moment of camphor was determined from Stark effect measurements, and is |μa| = 2.9934(23) D, |μb| = 0.7298(6) D, |μc| = 0.0804(7) D, μtot = 3.0821(22) D. The experimental results are compared with predictions from ab initio calculations and with the geometry of solid camphor.
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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