Treatment of electrostatic effects within the molecular mechanics Method. 2
Samo za registrovane korisnike
1983
Članak u časopisu (Objavljena verzija)
Metapodaci
Prikaz svih podataka o dokumentuApstrakt
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.
Ključne reči:
electrostatics / electrostatic effects / conformational energy / Molecular Mechanics / dipole moment / MM2Izvor:
Journal of the American Chemical Society, 1983, 105, 7, 1723-1733Izdavač:
- American Chemical Society
Institucija/grupa
IHTMTY - 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 . .