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Quantum-Chemical Study of Anisole Molecule

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Abstract

The potential functions of internal rotation around the C\({\text{C}}_{sp^2 } \)-O bond in the C6H5OCH3 molecule were obtained by HF/6-31G(d), MP2(f)/6-31G(d), and B3LYP/6-31(d) calculations. Hartree-Fock calculations reveal a fourfold barrier to internal rotation around the C\({\text{C}}_{sp^2 } \)-O bond. The MP2 and B3LYP calculations reveal a twofold barrier with a height of 7.78 and 10.70 kJ mol- 1, respectively (corrected for the zero vibration energy). The molecular geometries, first Koopmans ionization potentials, and dipole moments are reported. Calculations for liquid anisole in the self-consistent reactive field (SCRF) continual model give the results that only slightly differ from the results obtained for the isolated molecule in a vacuum. Within the framework of the Natural Bond Orbitals formalism, the following parameters were determined: energy, degree of hybridization, and population of oxygen lone electron pairs and energy of their interaction with antibonding π* orbitals of the aromatic ring.

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Authors
  1. V. M. Bzhezovskii
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  2. E. G. Kapustin
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Bzhezovskii, V.M., Kapustin, E.G. Quantum-Chemical Study of Anisole Molecule. Russian Journal of General Chemistry 73, 401–407 (2003). https://doi.org/10.1023/A:1024957919954

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