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
TY - JOUR
AU - Došen-Mićović, Ljiljana
AU - Jeremić, Dragoslav
AU - Allinger, Norman L.
PY - 1983
UR - https://cer.ihtm.bg.ac.rs/handle/123456789/4218
AB - 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.
PB - American Chemical Society (ACS)
T2 - Journal of the American Chemical Society
T1 - Treatment of electrostatic effects within the molecular mechanics method. 1
VL - 105
IS - 7
SP - 1716
EP - 1722
DO - 10.1021/ja00345a003
ER -
@article{
author = "Došen-Mićović, Ljiljana and Jeremić, Dragoslav and Allinger, Norman L.",
year = "1983",
url = "https://cer.ihtm.bg.ac.rs/handle/123456789/4218",
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.",
publisher = "American Chemical Society (ACS)",
journal = "Journal of the American Chemical Society",
title = "Treatment of electrostatic effects within the molecular mechanics method. 1",
volume = "105",
number = "7",
pages = "1716-1722",
doi = "10.1021/ja00345a003"
}
Došen-Mićović, L., Jeremić, D.,& Allinger, N. L. (1983). Treatment of electrostatic effects within the molecular mechanics method. 1.
Journal of the American Chemical Society
American Chemical Society (ACS)., 105(7), 1716-1722.
https://doi.org/10.1021/ja00345a003
Došen-Mićović L, Jeremić D, Allinger NL. Treatment of electrostatic effects within the molecular mechanics method. 1. Journal of the American Chemical Society. 1983;105(7):1716-1722
Došen-Mićović Ljiljana, Jeremić Dragoslav, Allinger Norman L., "Treatment of electrostatic effects within the molecular mechanics method. 1" Journal of the American Chemical Society, 105, no. 7 (1983):1716-1722,
https://doi.org/10.1021/ja00345a003 .
, 