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Treatment of electrostatic effects within the molecular mechanics Method. 2
dc.creator | Došen-Mićović, Ljiljana | |
dc.creator | Jeremić, Dragoslav | |
dc.creator | Allinger, Norman L. | |
dc.date.accessioned | 2021-04-09T10:04:02Z | |
dc.date.available | 2021-04-09T10:04:02Z | |
dc.date.issued | 1983 | |
dc.identifier.issn | 0002-7863 | |
dc.identifier.issn | 1520-5126 | |
dc.identifier.uri | https://cer.ihtm.bg.ac.rs/handle/123456789/4428 | |
dc.description.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. | sr |
dc.language.iso | en | sr |
dc.publisher | American Chemical Society | sr |
dc.rights | restrictedAccess | sr |
dc.source | Journal of the American Chemical Society | sr |
dc.subject | electrostatics | sr |
dc.subject | electrostatic effects | sr |
dc.subject | conformational energy | sr |
dc.subject | Molecular Mechanics | sr |
dc.subject | dipole moment | sr |
dc.subject | MM2 | sr |
dc.title | Treatment of electrostatic effects within the molecular mechanics Method. 2 | sr |
dc.type | article | sr |
dc.rights.license | ARR | sr |
dcterms.abstract | Дошен-Мићовић, Љиљана И.; Јеремић, Драгослав; Aллингер, Норман Л.; | |
dc.citation.volume | 105 | |
dc.citation.issue | 7 | |
dc.citation.spage | 1723 | |
dc.citation.epage | 1733 | |
dc.identifier.doi | 10.1021/ja00345a004 | |
dc.identifier.scopus | 2-s2.0-0021096064 | |
dc.type.version | publishedVersion | sr |