Treatment of electrostatic effects within the molecular mechanics method. 1
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1983
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American Chemical Society (ACS)
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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 (ACS)
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IHTMTY - 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", 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. in 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. in Journal of the American Chemical Society. 1983;105(7):1716-1722. doi:10.1021/ja00345a003 .
Došen-Mićović, Ljiljana, Jeremić, Dragoslav, Allinger, Norman L., "Treatment of electrostatic effects within the molecular mechanics method. 1" in Journal of the American Chemical Society, 105, no. 7 (1983):1716-1722, https://doi.org/10.1021/ja00345a003 . .