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Treatment of electrostatic effects within the molecular mechanics method. 1

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1983
Authors
Došen-Mićović, Ljiljana I.
Jeremić, Dragoslav
Allinger, Norman L.
Article (Published version)
,
American Chemical Society
Metadata
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Abstract
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 / ethers
Source:
Journal of the American Chemical Society, 1983, 105, 7, 1716-1722
Publisher:
  • American Chemical Society

DOI: 10.1021/ja00345a003

ISSN: 0002-7863; 1520-5126

Scopus: 2-s2.0-0021096066
[ Google Scholar ]
51
URI
https://cer.ihtm.bg.ac.rs/handle/123456789/4218
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IHTM

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