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Linear Free Energy Relationships of the C-13 NMR chemical shifts in 5-(3-and 4-substituted arylazo)-4,6-dimethyl-3-cyano-2-pyridones
dc.creator | Valentić, Nataša | |
dc.creator | Vitnik, Željko | |
dc.creator | Mijin, Dušan | |
dc.creator | Ušćumlić, Gordana | |
dc.creator | Todorović, Nina | |
dc.creator | Juranić, Ivan | |
dc.date.accessioned | 2021-03-10T11:12:03Z | |
dc.date.available | 2021-03-10T11:12:03Z | |
dc.date.issued | 2009 | |
dc.identifier.issn | 1551-7004 | |
dc.identifier.uri | http://TechnoRep.tmf.bg.ac.rs/handle/123456789/1532 | |
dc.description.abstract | The C-13 NMR chemical shifts of the C2 carbon atom in the heteroaromatic nuclei of seventeen 5-(3- and 4-substituted arylazo)-4,6-dimethyl-3-cyano-2-pyridones were determined in deuterated DMSO solution. For quantitative assessment of the substituent effects on the C-13 NMR chemical shifts simple and extended Hammett equations and Swain-Lupton equation were used. The mode of transmission of substituent effects have been discussed in a relation to the geometry of investigated molecules. The geometry data were obtained using semiempirical MNDO-PM6 energy calculations. The observed C-13 NMR substituent chemical shifts were correlated with literature C-13 NMR data for the corresponding 3- and 4-substituted- 2',6'-dimethylazobenzenes and 3- and 4-substituted azobenzenes. A good linear dependence obtained in this way, provided a basis to discuss the influence of the ortho-methyl groups on the degree of coplanarity of azobenzene and pyridone systems, and on the efficiency of transmission of electronic substituent effect from one ring to the other one. | en |
dc.publisher | Arkat Usa Inc, Gainesville | |
dc.relation | info:eu-repo/grantAgreement/MESTD/MPN2006-2010/142063/RS// | |
dc.relation | info:eu-repo/grantAgreement/MESTD/MPN2006-2010/142010/RS// | |
dc.rights | openAccess | |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | |
dc.source | Arkivoc | |
dc.subject | LFER models | en |
dc.subject | arylazo pyridone dyes | en |
dc.subject | substituent effects | en |
dc.subject | azo linking group | en |
dc.subject | MNDO-PM6 and DFT-ab initio calculations | en |
dc.title | Linear Free Energy Relationships of the C-13 NMR chemical shifts in 5-(3-and 4-substituted arylazo)-4,6-dimethyl-3-cyano-2-pyridones | en |
dc.type | article | |
dc.rights.license | BY | |
dc.citation.epage | 240 | |
dc.citation.other | : 227-240 | |
dc.citation.rank | M23 | |
dc.citation.spage | 227 | |
dc.identifier.doi | 10.3998/ark.5550190.0010.d20 | |
dc.identifier.fulltext | http://TechnoRep.tmf.bg.ac.rs/bitstream/id/220/1529.pdf | |
dc.identifier.scopus | 2-s2.0-77953199233 | |
dc.identifier.wos | 000277913200020 | |
dc.type.version | publishedVersion |