The molecular structure of thiazole, determined by the combined analysis of gas-phase electron diffraction (GED) data and rotational constants and by abinitio calculations

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DOI 10.1039/A809867K
Impact Factor 3.676
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Abstract

The molecular structure of thiazole has been determined by the joint analysis of data obtained from gas-phase electron diffraction (GED), microwave (MW) spectroscopy and abinitio molecular orbital calculations. The combined approach, making use of the SARACEN method, has led to a very precise structure in which all independent geometric parameters are well defined, and the quoted uncertainties reflect the true accuracy of the measurements. The ground-state average (≡rα° or rz) structural parameters obtained in the combined study of thiazole were; r[S(1)–C(2)]=172.37(11) pm, r[S(1)–C(5)]=171.38(13) pm, r[C(2)–N(3)]=131.0(2) pm, r[C(4)–C(5)] pm=136.90(19) pm, r[N(3)–C(4)]=137.2(2) pm, r[C(2)–H(6)]=109.8(4) pm, r[C(4)–H(7)]=109.9(4) pm, r[C(5)–H(8)]=109.7(4) pm, C(2)–S(1)–C(5)=89.41(4)°, S(1)–C(2)–N(3)=115.16(6)°, S(1)–C(5)–C(4)=109.52(8)°, C(2)–N(3)–C(4)=109.97(9)°, N(3)–C(4)–C(5)=115.95(11)°, S(1)–C(2)–H(6)=120.7(2)°, C(5)–C(4)–H(7)=125.0(4)°, S(1)–C(5)–H(8)=121.7(2)°.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
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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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