Matches in SemOpenAlex for { <https://semopenalex.org/work/W1996822339> ?p ?o ?g. }
Showing items 1 to 95 of
95
with 100 items per page.
- W1996822339 endingPage "1565" @default.
- W1996822339 startingPage "1559" @default.
- W1996822339 abstract "FT-Infrared (4000-400 cm(-1)) and NIR-FT-Raman (4000-50 cm(-1)) spectral measurements have been made for 2-chloro- and 2-bromo-3-pyridinecarboxaldehydes. A DFT vibration analysis at B3LYP/6-311++G (d,p) level, valence force-fields and vibrational mode calculations have been performed. Aided by very good agreement between observed and computed vibration spectra, a complete assignment of fundamental vibration modes to the observed absorptions and Raman bands has been proposed. Orientations of the aldehydic group have produced two oblate asymmetric rotamers for each molecule, ON-trans and ON-cis: the ON-trans rotamer being more stable than cis by 3.42 kcal mol(-1) for 2-chloro-3-pyridinecarboxaldehyde and 3.68 kcal mol(-1) for 2-bromo-3-pyridinecarboxaldehyde. High potential energy barrier ca 14 kcal/mol, induced by steric hindrance, restricts rotamers' population to ON-trans only. It is observed that, in the presence of bromine, C-H stretching modes are pronounced; a missing characteristic ring mode in chlorine's presence shows at 1557 cm(-1); the characteristic ring mode at 1051 cm(-1) is diminished; a mixed mode near 707 cm(-1) is enhanced. Further, an observed doublet near 1696-1666 cm(-1) in both IR and Raman spectra is explained on the basis of Fermi resonance between aldehydic carbonyl stretching at 1696 cm(-1) and a combination mode of ring stretch near 1059 cm(-1) and deformation vibration, 625 cm(-1). A strong Raman aldehydic torsional mode at 62 cm(-1) is interpreted to correspond to the dominant ON-trans over cis rotamers population." @default.
- W1996822339 created "2016-06-24" @default.
- W1996822339 creator A5035817767 @default.
- W1996822339 creator A5059423542 @default.
- W1996822339 creator A5072897339 @default.
- W1996822339 date "2011-09-01" @default.
- W1996822339 modified "2023-09-25" @default.
- W1996822339 title "2-Chloro- and 2-bromo-3-pyridinecarboxaldehydes: Structures, rotamers, fermi resonance and vibration modes" @default.
- W1996822339 cites W1966607858 @default.
- W1996822339 cites W1968274974 @default.
- W1996822339 cites W1995262931 @default.
- W1996822339 cites W2011501526 @default.
- W1996822339 cites W2020020785 @default.
- W1996822339 cites W2024090809 @default.
- W1996822339 cites W2044285778 @default.
- W1996822339 cites W2053091893 @default.
- W1996822339 cites W2061060845 @default.
- W1996822339 cites W2068363410 @default.
- W1996822339 cites W2079369984 @default.
- W1996822339 cites W2089668081 @default.
- W1996822339 cites W2589071272 @default.
- W1996822339 cites W3005440149 @default.
- W1996822339 doi "https://doi.org/10.1016/j.saa.2011.04.088" @default.
- W1996822339 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21715219" @default.
- W1996822339 hasPublicationYear "2011" @default.
- W1996822339 type Work @default.
- W1996822339 sameAs 1996822339 @default.
- W1996822339 citedByCount "1" @default.
- W1996822339 countsByYear W19968223392021 @default.
- W1996822339 crossrefType "journal-article" @default.
- W1996822339 hasAuthorship W1996822339A5035817767 @default.
- W1996822339 hasAuthorship W1996822339A5059423542 @default.
- W1996822339 hasAuthorship W1996822339A5072897339 @default.
- W1996822339 hasConcept C120665830 @default.
- W1996822339 hasConcept C121332964 @default.
- W1996822339 hasConcept C1276947 @default.
- W1996822339 hasConcept C139210041 @default.
- W1996822339 hasConcept C147597530 @default.
- W1996822339 hasConcept C153642686 @default.
- W1996822339 hasConcept C178790620 @default.
- W1996822339 hasConcept C184779094 @default.
- W1996822339 hasConcept C185592680 @default.
- W1996822339 hasConcept C18705241 @default.
- W1996822339 hasConcept C201194858 @default.
- W1996822339 hasConcept C24123453 @default.
- W1996822339 hasConcept C2776565987 @default.
- W1996822339 hasConcept C2780378348 @default.
- W1996822339 hasConcept C32909587 @default.
- W1996822339 hasConcept C40003534 @default.
- W1996822339 hasConcept C46141821 @default.
- W1996822339 hasConcept C4839761 @default.
- W1996822339 hasConcept C71240020 @default.
- W1996822339 hasConcept C8010536 @default.
- W1996822339 hasConceptScore W1996822339C120665830 @default.
- W1996822339 hasConceptScore W1996822339C121332964 @default.
- W1996822339 hasConceptScore W1996822339C1276947 @default.
- W1996822339 hasConceptScore W1996822339C139210041 @default.
- W1996822339 hasConceptScore W1996822339C147597530 @default.
- W1996822339 hasConceptScore W1996822339C153642686 @default.
- W1996822339 hasConceptScore W1996822339C178790620 @default.
- W1996822339 hasConceptScore W1996822339C184779094 @default.
- W1996822339 hasConceptScore W1996822339C185592680 @default.
- W1996822339 hasConceptScore W1996822339C18705241 @default.
- W1996822339 hasConceptScore W1996822339C201194858 @default.
- W1996822339 hasConceptScore W1996822339C24123453 @default.
- W1996822339 hasConceptScore W1996822339C2776565987 @default.
- W1996822339 hasConceptScore W1996822339C2780378348 @default.
- W1996822339 hasConceptScore W1996822339C32909587 @default.
- W1996822339 hasConceptScore W1996822339C40003534 @default.
- W1996822339 hasConceptScore W1996822339C46141821 @default.
- W1996822339 hasConceptScore W1996822339C4839761 @default.
- W1996822339 hasConceptScore W1996822339C71240020 @default.
- W1996822339 hasConceptScore W1996822339C8010536 @default.
- W1996822339 hasIssue "5" @default.
- W1996822339 hasLocation W19968223391 @default.
- W1996822339 hasLocation W19968223392 @default.
- W1996822339 hasOpenAccess W1996822339 @default.
- W1996822339 hasPrimaryLocation W19968223391 @default.
- W1996822339 hasRelatedWork W1996325703 @default.
- W1996822339 hasRelatedWork W1997012496 @default.
- W1996822339 hasRelatedWork W2000667256 @default.
- W1996822339 hasRelatedWork W2008956061 @default.
- W1996822339 hasRelatedWork W2035053843 @default.
- W1996822339 hasRelatedWork W2070199737 @default.
- W1996822339 hasRelatedWork W2090240575 @default.
- W1996822339 hasRelatedWork W2091915479 @default.
- W1996822339 hasRelatedWork W1979123359 @default.
- W1996822339 hasRelatedWork W2087429027 @default.
- W1996822339 hasVolume "79" @default.
- W1996822339 isParatext "false" @default.
- W1996822339 isRetracted "false" @default.
- W1996822339 magId "1996822339" @default.
- W1996822339 workType "article" @default.