Proton shielding calculations in C6H6⋯H–CX3, X = H, F, Cl and Br, complexes

文献情報

出版日 2002-08-28

DOI 10.1039/B206135J

インパクトファクター 3.676

著者

Yuthana Tantirungrotechai, Somsak Tonmunphean, Atchara Wijitkosoom

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要旨

The proton shielding constant and the shielding anisotropy of C6H6⋯H–CX3, X = H, F, Cl and Br, complexes were calculated as a function of the intermolecular distance at the density functional theory (DFT) with the PW91 functional and the Hartree–Fock (HF) levels. The changes of both quantities from their free molecular values among the complexes studied deviate from the average by 0.13 and 0.21 ppm at the DFT level and by 0.10 and 0.16 ppm at the HF level respectively for a short intermolecular distance of 2.8 Å and converge to the same value as the distance increases at both levels. The inclusion of the electron correlation reduces the changes of the proton shielding parameters but does not significantly change the standard deviation and the trends of the changes of both proton shielding parameters. The results confirm the long-range prediction that the changes of proton shielding parameters in C6H6⋯H–CX3 at large intermolecular distance are independent of the X group in H–CX3 and possibly due to the σ(magnetic) term which arises from the magnetizability of benzene.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 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.

Proton shielding calculations in C6H6⋯H–CX3, X = H, F, Cl and Br, complexes

文献情報

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