FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2012508979> ?p ?o ?g. }

• W2012508979 endingPage "307" @default.
• W2012508979 startingPage "295" @default.
• W2012508979 abstract "Semiempirical (AM1, MNDO and MINDO/3) and ab initio (3-21G basis) calculations on relative stabilities, dipole moments, structures, and ionization potentials of the different tautomers of 3-hydroxypyridazine (1), 3,5-dihydroxypyridazine (2), and 3,6-dihydroxypyridazine (maleic hydrazide, 3) are reported. According to the ab initio calculations (including 6-31G∗ results for 1), for 1 the lactam tautomer, for 2 the 4-hydroxy-6-oxo and for 3 the 3-hydroxy-6-oxo form should have the greatest stability. The only available gas phase experimental investigation on 3 is in complete agreement with these ab initio results. In contrast, the semiempirical methods used erroneously predict in each case the greatest stabilities for the lactim (dilactim) tautomers. Errors are least for the AM1 method. N-N bond lengths obtained by the semiempirical methods are significantly shorter and C-N bonds longer than either ab initio or experimental values. Calculated dipole moments and ionization potentials (except MINDO/3) are in satisfactory agreement for the different quantum chemical methods. Electronic excitation energies were calculated using the CNDO/S-CI method; these agree quite well with experimental UV spectra, especially when ab initio geometries are used." @default.
• W2012508979 created "2016-06-24" @default.
• W2012508979 creator A5067724677 @default.
• W2012508979 date "1990-04-01" @default.
• W2012508979 modified "2023-09-23" @default.
• W2012508979 title "Tautomerism of hydroxypyridazines. A semiempirical (AM1, MNDO, MINDO/3, CNDO/S-CI) and ab initio molecular orbital study" @default.
• W2012508979 cites W1009507783 @default.
• W2012508979 cites W1125507767 @default.
• W2012508979 cites W1534102612 @default.
• W2012508979 cites W1536583627 @default.
• W2012508979 cites W1972706199 @default.
• W2012508979 cites W1976106600 @default.
• W2012508979 cites W1977298918 @default.
• W2012508979 cites W1978438141 @default.
• W2012508979 cites W1980118740 @default.
• W2012508979 cites W1984370436 @default.
• W2012508979 cites W1985805048 @default.
• W2012508979 cites W1991044592 @default.
• W2012508979 cites W2006930438 @default.
• W2012508979 cites W2017547464 @default.
• W2012508979 cites W2019678048 @default.
• W2012508979 cites W2020373579 @default.
• W2012508979 cites W2021587170 @default.
• W2012508979 cites W2024420984 @default.
• W2012508979 cites W2029422828 @default.
• W2012508979 cites W2029493305 @default.
• W2012508979 cites W2037223052 @default.
• W2012508979 cites W2039427915 @default.
• W2012508979 cites W2057339740 @default.
• W2012508979 cites W2057937164 @default.
• W2012508979 cites W2058587354 @default.
• W2012508979 cites W2067374878 @default.
• W2012508979 cites W2069944207 @default.
• W2012508979 cites W2072045476 @default.
• W2012508979 cites W2077973224 @default.
• W2012508979 cites W2079473982 @default.
• W2012508979 cites W2081065330 @default.
• W2012508979 cites W2082975102 @default.
• W2012508979 cites W2085887851 @default.
• W2012508979 cites W2089390063 @default.
• W2012508979 cites W2094642658 @default.
• W2012508979 cites W2103895216 @default.
• W2012508979 cites W2104700566 @default.
• W2012508979 cites W2113574633 @default.
• W2012508979 cites W2411515751 @default.
• W2012508979 cites W2952407481 @default.
• W2012508979 cites W2953293475 @default.
• W2012508979 cites W4248582654 @default.
• W2012508979 cites W83285937 @default.
• W2012508979 cites W956146218 @default.
• W2012508979 doi "https://doi.org/10.1016/0166-1280(90)85144-c" @default.
• W2012508979 hasPublicationYear "1990" @default.
• W2012508979 type Work @default.
• W2012508979 sameAs 2012508979 @default.
• W2012508979 citedByCount "18" @default.
• W2012508979 countsByYear W20125089792012 @default.
• W2012508979 countsByYear W20125089792015 @default.
• W2012508979 crossrefType "journal-article" @default.
• W2012508979 hasAuthorship W2012508979A5067724677 @default.
• W2012508979 hasConcept C111233374 @default.
• W2012508979 hasConcept C139358910 @default.
• W2012508979 hasConcept C145148216 @default.
• W2012508979 hasConcept C147192597 @default.
• W2012508979 hasConcept C147597530 @default.
• W2012508979 hasConcept C155860418 @default.
• W2012508979 hasConcept C178790620 @default.
• W2012508979 hasConcept C183971685 @default.
• W2012508979 hasConcept C185592680 @default.
• W2012508979 hasConcept C198291218 @default.
• W2012508979 hasConcept C2778153843 @default.
• W2012508979 hasConcept C2780649890 @default.
• W2012508979 hasConcept C2781442258 @default.
• W2012508979 hasConcept C32909587 @default.
• W2012508979 hasConcept C71240020 @default.
• W2012508979 hasConcept C95306019 @default.
• W2012508979 hasConceptScore W2012508979C111233374 @default.
• W2012508979 hasConceptScore W2012508979C139358910 @default.
• W2012508979 hasConceptScore W2012508979C145148216 @default.
• W2012508979 hasConceptScore W2012508979C147192597 @default.
• W2012508979 hasConceptScore W2012508979C147597530 @default.
• W2012508979 hasConceptScore W2012508979C155860418 @default.
• W2012508979 hasConceptScore W2012508979C178790620 @default.
• W2012508979 hasConceptScore W2012508979C183971685 @default.
• W2012508979 hasConceptScore W2012508979C185592680 @default.
• W2012508979 hasConceptScore W2012508979C198291218 @default.
• W2012508979 hasConceptScore W2012508979C2778153843 @default.
• W2012508979 hasConceptScore W2012508979C2780649890 @default.
• W2012508979 hasConceptScore W2012508979C2781442258 @default.
• W2012508979 hasConceptScore W2012508979C32909587 @default.
• W2012508979 hasConceptScore W2012508979C71240020 @default.
• W2012508979 hasConceptScore W2012508979C95306019 @default.
• W2012508979 hasIssue "3-4" @default.
• W2012508979 hasLocation W20125089791 @default.
• W2012508979 hasOpenAccess W2012508979 @default.
• W2012508979 hasPrimaryLocation W20125089791 @default.
• W2012508979 hasRelatedWork W1975375247 @default.
• W2012508979 hasRelatedWork W1979625809 @default.
• W2012508979 hasRelatedWork W1990471923 @default.

• next