Chirality of and gear motion in isopropyl methyl sulfide: A Fourier transform microwave study

Literature Information

Publication Date 2010-06-22
DOI 10.1039/C002314K
Impact Factor 3.676
Authors

Eizi Hirota, Keisuke Sakieda, Yoshiyuki Kawashima


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Abstract

Isopropyl methyl sulfide (CH3)2CHSCH3 was investigated by Fourier transform microwave spectroscopy. Two rotational isomers gauche and trans were detected. The rotational spectra of gauche were found fit to an asymmetric rotor pattern, except for being split by the internal rotation of CH3 attached to S with the potential barrier V3 of 601.642 (65) cm−1 and for exhibiting the effect of tunneling between the two equivalent gauche forms in a few high-K transitions. The tunneling was discussed from a viewpoint of chirality. The trans spectra appeared generally similar to those of gauche, with V3 to the S–CH3 internal rotation of 559.00 (11) cm−1, but satellite lines accompanied the ground torsional state lines in some high-K transitions. These satellites were ascribed to the excited state of the C(isop)–S torsion. In fact, the potential function for this torsion was shown by an ab initio calculation to be flat or even of double minima around the trans position, which was presumably caused by a gear coupling between the two methyl groups of the isopropyl group and the one in the S–CH3.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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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