Density functional studies of the pseudo-π.aσ charge-transfer complex between cyclopropane and chlorine monofluoride

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DOI 10.1039/A901066A

影响因子 3.676

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摘要

The pseudo-π.aσ charge-transfer complex formed by cyclopropane and chlorine monofluoride was studied with various approximate pure and hybrid density functional methods and the second-order Møller–Plesset (MP2) theory. The calculations demonstrate that one hybrid method, namely the so-called B3LYP, leads to reasonably good estimates of the experimentally measured rotational constants. In addition, the predicted B3LYP intermolecular distance is found also to be close to the experimental value. This lends confidence to the prediction of the intermolecular interaction energy, which is found to be 1.42 kcal mol-1. It was also possible to calculate the number and energies of the vibrational states supported by the intermolecular stretching mode. Only five such states have been found. The performances of the various approximate density functionals and MP2 theory are compared and discussed. Finally, the analysis of the natural bond orbitals, which has been found to be very valuable in understanding the nature of the weak intermolecular interaction is discussed.

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来源期刊

Physical Chemistry Chemical Physics

CiteScore: 5.5

自引率: 10.3%

年发文量: 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.