Isomerism in van der Waals molecules: A cryospectroscopic study of the complexes of buta-1,2-diene with hydrogen chloride
文献情報
The IR spectra (4000–500 cm−1) of solutions of buta-1,2-diene, CH3CHCCH2, and HCl or DCl in liquid argon have been studied in the temperature range from 100 to 125 K. Bands signalling the formation of 1:1 and 1: 2 complexes have been detected. The possible stable structures of the complexes were predicted using DFT calculations at the B3LYP/6-311++ G(d,p) level. Three different stable isomers were found for the 1:1 complexes. For the 1:2 complexes two different types were found to be stable, one in which both HCl molecules are bonded with the carbon–carbon double bonds, and another in which the second HCl is bonded to the first. Of the former, four different stable isomers were found, and three isomers were found for the second type. The spectra provide evidence for the presence of at least two isomers of the 1:1 complexes, and at least two isomers of the second type of 1:2 complexes. The identification of the experimentally detected isomers is discussed. The average complexation enthalpy was found to be − 7.0(6) kJ mol−1 for the 1:1 complexes, and − 12.6(6) kJ mol−1 for the 1: 2 complexes.
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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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