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dc.creatorDošen-Mićović, Ljiljana
dc.creatorJeremić, Dragoslav
dc.creatorAllinger, Norman L.
dc.date.accessioned2021-04-09T10:04:02Z
dc.date.available2021-04-09T10:04:02Z
dc.date.issued1983
dc.identifier.issn0002-7863
dc.identifier.issn1520-5126
dc.identifier.urihttps://cer.ihtm.bg.ac.rs/handle/123456789/4428
dc.description.abstractThe 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.isoensr
dc.publisherAmerican Chemical Societysr
dc.rightsrestrictedAccesssr
dc.sourceJournal of the American Chemical Societysr
dc.subjectelectrostaticssr
dc.subjectelectrostatic effectssr
dc.subjectconformational energysr
dc.subjectMolecular Mechanicssr
dc.subjectdipole momentsr
dc.subjectMM2sr
dc.titleTreatment of electrostatic effects within the molecular mechanics Method. 2sr
dc.typearticlesr
dc.rights.licenseARRsr
dcterms.abstractДошен-Мићовић, Љиљана И.; Јеремић, Драгослав; Aллингер, Норман Л.;
dc.citation.volume105
dc.citation.issue7
dc.citation.spage1723
dc.citation.epage1733
dc.identifier.doi10.1021/ja00345a004
dc.identifier.scopus2-s2.0-0021096064
dc.type.versionpublishedVersionsr


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Приказ основних података о документу