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",
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 . .

TY  - JOUR
AU  - Došen-Mićović, Ljiljana
AU  - Jeremić, Dragoslav
AU  - Allinger, Norman L.
PY  - 1983
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4428
AB  - The previously developed general method, which includes induction by dipoles in polarizable bonds and the solvation of molecular dipoles and quadrupoles, was used to calculate molecular dipole moments and to predict conformational equilibria of polar compounds, both in the gas phase and in solution. The results are in good agreement with experimentally determined values for 35 compounds including dihalides, halo ketones, and halo ethers. More simplified calculations often lead to erroneous predictions of conformational equilibria.
PB  - American Chemical Society
T2  - Journal of the American Chemical Society
T1  - Treatment of electrostatic effects within the molecular mechanics Method. 2
VL  - 105
IS  - 7
SP  - 1723
EP  - 1733
DO  - 10.1021/ja00345a004
ER  - 

@article{
author = "Došen-Mićović, Ljiljana and Jeremić, Dragoslav and Allinger, Norman L.",
year = "1983",
abstract = "The previously developed general method, which includes induction by dipoles in polarizable bonds and the solvation of molecular dipoles and quadrupoles, was used to calculate molecular dipole moments and to predict conformational equilibria of polar compounds, both in the gas phase and in solution. The results are in good agreement with experimentally determined values for 35 compounds including dihalides, halo ketones, and halo ethers. More simplified calculations often lead to erroneous predictions of conformational equilibria.",
publisher = "American Chemical Society",
journal = "Journal of the American Chemical Society",
title = "Treatment of electrostatic effects within the molecular mechanics Method. 2",
volume = "105",
number = "7",
pages = "1723-1733",
doi = "10.1021/ja00345a004"
}

Došen-Mićović, L., Jeremić, D.,& Allinger, N. L.. (1983). Treatment of electrostatic effects within the molecular mechanics Method. 2. in Journal of the American Chemical Society
American Chemical Society., 105(7), 1723-1733.
https://doi.org/10.1021/ja00345a004

Došen-Mićović L, Jeremić D, Allinger NL. Treatment of electrostatic effects within the molecular mechanics Method. 2. in Journal of the American Chemical Society. 1983;105(7):1723-1733.
doi:10.1021/ja00345a004 .

Došen-Mićović, Ljiljana, Jeremić, Dragoslav, Allinger, Norman L., "Treatment of electrostatic effects within the molecular mechanics Method. 2" in Journal of the American Chemical Society, 105, no. 7 (1983):1723-1733,
https://doi.org/10.1021/ja00345a004 . .

TY  - JOUR
AU  - Došen-Mićović, Ljiljana
AU  - Jeremić, Dragoslav
AU  - Allinger, Norman L.
PY  - 1981
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4423
AB  - Two of the stereoisomers of the title compound were prepared and their dipole moments were measured. For the r-1,c-3-dichloro-t-5-methylcyclohexane, the free energy difference between conformers with axial-axial (aa) and equatorial-equatorial (ee) chlorines was measured by a variable temperature NMR method, and the value found was 1.3 ± 0.2 Kcal/mol-1 (in acetone) favoring the latter. Molecular mechanics studies show that the solvation energy and the electrostatics are of major importance in understanding this equilibrium. Calculations show the effect of the methyl group is essentially additive, and give for cis-1,3-dichlorocyclohexane itself ee{measured angle}aa DH+ 3.0 kcal mol-1 (acetone).
PB  - Elsevier
T2  - Tetrahedron
T1  - The conformational equilibrium of 1,3-dichloro-5-methylcyclohexane
VL  - 37
IS  - 20
SP  - 3455
EP  - 3461
DO  - 10.1016/S0040-4020(01)98859-3
ER  - 

@article{
author = "Došen-Mićović, Ljiljana and Jeremić, Dragoslav and Allinger, Norman L.",
year = "1981",
abstract = "Two of the stereoisomers of the title compound were prepared and their dipole moments were measured. For the r-1,c-3-dichloro-t-5-methylcyclohexane, the free energy difference between conformers with axial-axial (aa) and equatorial-equatorial (ee) chlorines was measured by a variable temperature NMR method, and the value found was 1.3 ± 0.2 Kcal/mol-1 (in acetone) favoring the latter. Molecular mechanics studies show that the solvation energy and the electrostatics are of major importance in understanding this equilibrium. Calculations show the effect of the methyl group is essentially additive, and give for cis-1,3-dichlorocyclohexane itself ee{measured angle}aa DH+ 3.0 kcal mol-1 (acetone).",
publisher = "Elsevier",
journal = "Tetrahedron",
title = "The conformational equilibrium of 1,3-dichloro-5-methylcyclohexane",
volume = "37",
number = "20",
pages = "3455-3461",
doi = "10.1016/S0040-4020(01)98859-3"
}

Došen-Mićović, L., Jeremić, D.,& Allinger, N. L.. (1981). The conformational equilibrium of 1,3-dichloro-5-methylcyclohexane. in Tetrahedron
Elsevier., 37(20), 3455-3461.
https://doi.org/10.1016/S0040-4020(01)98859-3

Došen-Mićović L, Jeremić D, Allinger NL. The conformational equilibrium of 1,3-dichloro-5-methylcyclohexane. in Tetrahedron. 1981;37(20):3455-3461.
doi:10.1016/S0040-4020(01)98859-3 .

Došen-Mićović, Ljiljana, Jeremić, Dragoslav, Allinger, Norman L., "The conformational equilibrium of 1,3-dichloro-5-methylcyclohexane" in Tetrahedron, 37, no. 20 (1981):3455-3461,
https://doi.org/10.1016/S0040-4020(01)98859-3 . .