Treatment of electrostatic effects within the molecular mechanics method. 1
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1983
Article (Published version)

American Chemical Society
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A model of intramolecular electrostatic effects (called the induced dipole moment and energy (IDME) method) was derived by extending the method originally proposed by Del Re for calculating dipole moments and charge distributions. The IDME procedure consists of taking bond dipoles, calculated by the Del Re procedure, and allowing for nonadjacent dipole interactions by taking all components of bond polarizabilities into account. The method is applied to some simple halides, ketones, and ethers. The total dipole moments are well calculated and charge distributions reproduce many known trends. The calculated energies agree better with experiment overall than those calculated earlier by the modified Smith-Eyring method.
Keywords:
electrostatics / electrostatic effects / induced dipole moment and energy (IDME) method / dipole moment / charge distribution / halides / ketones / ethersSource:
Journal of the American Chemical Society, 1983, 105, 7, 1716-1722Publisher:
- American Chemical Society