Matches in SemOpenAlex for { <https://semopenalex.org/work/W2036134124> ?p ?o ?g. }
Showing items 1 to 88 of
88
with 100 items per page.
- W2036134124 endingPage "77" @default.
- W2036134124 startingPage "49" @default.
- W2036134124 abstract "The Raman spectra (3600-10 cm−1) of gaseous, liquid and solid and the infrared spectra (3600- 40 cm−1) of gaseous and solid 2-methylpropanal (isobutyraldehyde), (CH3)2CHCHO, and the corresponding deuterium compound (CD3)2CDCHO have been recorded. Additionally, qualita- tive depolarization ratios have been obtained from the Raman spectra of the liquids. These data have been interpreted for the fluid phases, showing that the gauche conformation (oxygen atom eclipsing a methyl group) is thermodynamically preferred over the high energy trans conformation (oxygen atom eclipsing the secondary hydrogen) and is the only rotamer present in the spectra of the annealed solids. From the relative intensities of the Raman lines of the liquid at 633 cm−1 (gauche) and 551 cm−1 (trans) as a function of temperature, the enthalpy difference is found to be 440±17 cm−1 (1.26±0.05 kcal mol−1). Utilizing rotational constants from previously reported microwave data and structural parameters obtained from ab initio calculations, the r0 structural parameters are reported for both rotameric forms. The ab initio and r0 structures for the gauche conformer are consistent with nonequivalent CC bond distances for the isopropyl moiety. A complete vibrational assignment is proposed which is based on infrared band contours, depolarization values, isotopic shifts and group frequencies. The structural parameters, conformational stabilities, barriers to internal rotation, and fundamental vibrational frequencies which have been determined experimentally are compared to those obtained from ab initio Hartree-Fock gradient calculations utilizing both the 3-21G and 6-31G* basis sets, and to the corresponding quantities obtained for some similar molecules." @default.
- W2036134124 created "2016-06-24" @default.
- W2036134124 creator A5004558831 @default.
- W2036134124 creator A5044868665 @default.
- W2036134124 creator A5049666298 @default.
- W2036134124 creator A5064497833 @default.
- W2036134124 date "1991-08-01" @default.
- W2036134124 modified "2023-09-29" @default.
- W2036134124 title "Vibrational spectra and structure, ab initio calculations, and conformational stability of 2-methylpropanal" @default.
- W2036134124 cites W1964722575 @default.
- W2036134124 cites W2000102663 @default.
- W2036134124 cites W2002504333 @default.
- W2036134124 cites W2010111056 @default.
- W2036134124 cites W2015509649 @default.
- W2036134124 cites W2021224151 @default.
- W2036134124 cites W2034642214 @default.
- W2036134124 cites W2039394099 @default.
- W2036134124 cites W2059762228 @default.
- W2036134124 cites W2085716877 @default.
- W2036134124 cites W2088442445 @default.
- W2036134124 cites W2115295464 @default.
- W2036134124 cites W2115878464 @default.
- W2036134124 cites W2150638773 @default.
- W2036134124 cites W2234278523 @default.
- W2036134124 cites W2269431530 @default.
- W2036134124 cites W4253602296 @default.
- W2036134124 doi "https://doi.org/10.1016/0022-2860(91)85003-l" @default.
- W2036134124 hasPublicationYear "1991" @default.
- W2036134124 type Work @default.
- W2036134124 sameAs 2036134124 @default.
- W2036134124 citedByCount "16" @default.
- W2036134124 countsByYear W20361341242014 @default.
- W2036134124 countsByYear W20361341242018 @default.
- W2036134124 countsByYear W20361341242019 @default.
- W2036134124 crossrefType "journal-article" @default.
- W2036134124 hasAuthorship W2036134124A5004558831 @default.
- W2036134124 hasAuthorship W2036134124A5044868665 @default.
- W2036134124 hasAuthorship W2036134124A5049666298 @default.
- W2036134124 hasAuthorship W2036134124A5064497833 @default.
- W2036134124 hasConcept C120665830 @default.
- W2036134124 hasConcept C121332964 @default.
- W2036134124 hasConcept C147597530 @default.
- W2036134124 hasConcept C153642686 @default.
- W2036134124 hasConcept C178790620 @default.
- W2036134124 hasConcept C183971685 @default.
- W2036134124 hasConcept C185592680 @default.
- W2036134124 hasConcept C18705241 @default.
- W2036134124 hasConcept C2781442258 @default.
- W2036134124 hasConcept C3288061 @default.
- W2036134124 hasConcept C32909587 @default.
- W2036134124 hasConcept C40003534 @default.
- W2036134124 hasConcept C8010536 @default.
- W2036134124 hasConcept C97355855 @default.
- W2036134124 hasConceptScore W2036134124C120665830 @default.
- W2036134124 hasConceptScore W2036134124C121332964 @default.
- W2036134124 hasConceptScore W2036134124C147597530 @default.
- W2036134124 hasConceptScore W2036134124C153642686 @default.
- W2036134124 hasConceptScore W2036134124C178790620 @default.
- W2036134124 hasConceptScore W2036134124C183971685 @default.
- W2036134124 hasConceptScore W2036134124C185592680 @default.
- W2036134124 hasConceptScore W2036134124C18705241 @default.
- W2036134124 hasConceptScore W2036134124C2781442258 @default.
- W2036134124 hasConceptScore W2036134124C3288061 @default.
- W2036134124 hasConceptScore W2036134124C32909587 @default.
- W2036134124 hasConceptScore W2036134124C40003534 @default.
- W2036134124 hasConceptScore W2036134124C8010536 @default.
- W2036134124 hasConceptScore W2036134124C97355855 @default.
- W2036134124 hasIssue "1-2" @default.
- W2036134124 hasLocation W20361341241 @default.
- W2036134124 hasOpenAccess W2036134124 @default.
- W2036134124 hasPrimaryLocation W20361341241 @default.
- W2036134124 hasRelatedWork W1972964123 @default.
- W2036134124 hasRelatedWork W1976184729 @default.
- W2036134124 hasRelatedWork W2038851435 @default.
- W2036134124 hasRelatedWork W2058134508 @default.
- W2036134124 hasRelatedWork W2064020068 @default.
- W2036134124 hasRelatedWork W2067395568 @default.
- W2036134124 hasRelatedWork W2083674957 @default.
- W2036134124 hasRelatedWork W2092329732 @default.
- W2036134124 hasRelatedWork W2107343758 @default.
- W2036134124 hasRelatedWork W2127564015 @default.
- W2036134124 hasVolume "248" @default.
- W2036134124 isParatext "false" @default.
- W2036134124 isRetracted "false" @default.
- W2036134124 magId "2036134124" @default.
- W2036134124 workType "article" @default.