FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1823686987> ?p ?o ?g. }

• W1823686987 endingPage "1336" @default.
• W1823686987 startingPage "1329" @default.
• W1823686987 abstract "The Raman and infrared spectra (4000 to 50 cm –1 ) of the gas, liquid or solution, and solid have been recorded of n ‐propylamine, CH 3 CH 2 CH 2 NH 2 . Variable temperature (−60 to −100 °C) studies of the Raman (1175 to 625 cm –1 ) and far infrared (600 to 10 cm –1 ) spectra dissolved in liquid xenon were carried out. From these data, the five possible conformers were identified and their relative stabilities obtained with enthalpy difference relative to trans–trans ( Tt ) for trans–gauche ( Tg ) of 79 ± 9 cm –1 (0.9 ± 0.1 kJ/mol); for Gg of 91 ± 26 cm –1 (1.08 ± 0.3 kJ/mol); for Gg ′ of 135 ± 21 cm –1 (1.61 ± 0.2 kJ/mol); for Gt of 143 ± 11 cm –1 (1.71 ± 0.1 kJ/mol). The percentage of the five conformers is estimated to be 18% for the Tt , 24 ± 1% for Tg , 23 ± 3% for Gg , 18 ± 1% for Gg ′ and 18 ± 1% for Gt at ambient temperature. The conformational stabilities have been predicted from ab initio calculations utilizing several different basis sets up to aug‐cc‐pVTZ from both second‐order Møller–Plesset (MP2, full) and density functional theory calculations by the Becke, three‐parameter, Lee–Yang–Parr method. Vibrational assignments were provided for the observed bands for all five conformers, which are supported by MP2(full)/6‐31G(d) ab initio calculations to predict harmonic force constants, wavenumbers, infrared intensities, Raman activities and depolarization ratios for both conformers. Estimated r 0 structural parameters were obtained from adjusted MP2(full)/6‐311+G(d,p) calculations. The results are discussed and compared with the corresponding properties of some related molecules. Copyright © 2012 John Wiley & Sons, Ltd." @default.
• W1823686987 created "2016-06-24" @default.
• W1823686987 creator A5039936132 @default.
• W1823686987 creator A5044868665 @default.
• W1823686987 creator A5054589915 @default.
• W1823686987 creator A5075697993 @default.
• W1823686987 creator A5078792671 @default.
• W1823686987 creator A5089357241 @default.
• W1823686987 date "2012-06-23" @default.
• W1823686987 modified "2023-10-13" @default.
• W1823686987 title "Conformational and structural studies of <i>n</i> -propylamine from temperature dependent Raman and far infrared spectra of xenon solutions and <i>ab initio</i> calculations" @default.
• W1823686987 cites W1639327037 @default.
• W1823686987 cites W1949114587 @default.
• W1823686987 cites W1964226641 @default.
• W1823686987 cites W1965888246 @default.
• W1823686987 cites W1966328212 @default.
• W1823686987 cites W1978618349 @default.
• W1823686987 cites W1978694446 @default.
• W1823686987 cites W1979765461 @default.
• W1823686987 cites W1984056245 @default.
• W1823686987 cites W1985022537 @default.
• W1823686987 cites W2006650319 @default.
• W1823686987 cites W2008456325 @default.
• W1823686987 cites W2009499482 @default.
• W1823686987 cites W2019984430 @default.
• W1823686987 cites W2021446395 @default.
• W1823686987 cites W2026519599 @default.
• W1823686987 cites W2028677849 @default.
• W1823686987 cites W2028682001 @default.
• W1823686987 cites W2033186772 @default.
• W1823686987 cites W2034110628 @default.
• W1823686987 cites W2038531281 @default.
• W1823686987 cites W2042696623 @default.
• W1823686987 cites W2044510640 @default.
• W1823686987 cites W2044940178 @default.
• W1823686987 cites W2049019020 @default.
• W1823686987 cites W2063153671 @default.
• W1823686987 cites W2066975226 @default.
• W1823686987 cites W2067959662 @default.
• W1823686987 cites W2070809058 @default.
• W1823686987 cites W2072057537 @default.
• W1823686987 cites W2072090629 @default.
• W1823686987 cites W2072717778 @default.
• W1823686987 cites W2075185364 @default.
• W1823686987 cites W2078966084 @default.
• W1823686987 cites W2079376586 @default.
• W1823686987 cites W2081607476 @default.
• W1823686987 cites W2087407241 @default.
• W1823686987 cites W2096072061 @default.
• W1823686987 cites W2115878464 @default.
• W1823686987 cites W4240713437 @default.
• W1823686987 cites W2023974335 @default.
• W1823686987 doi "https://doi.org/10.1002/jrs.3163" @default.
• W1823686987 hasPublicationYear "2012" @default.
• W1823686987 type Work @default.
• W1823686987 sameAs 1823686987 @default.
• W1823686987 citedByCount "10" @default.
• W1823686987 countsByYear W18236869872013 @default.
• W1823686987 countsByYear W18236869872014 @default.
• W1823686987 countsByYear W18236869872015 @default.
• W1823686987 countsByYear W18236869872017 @default.
• W1823686987 countsByYear W18236869872020 @default.
• W1823686987 countsByYear W18236869872022 @default.
• W1823686987 countsByYear W18236869872023 @default.
• W1823686987 crossrefType "journal-article" @default.
• W1823686987 hasAuthorship W1823686987A5039936132 @default.
• W1823686987 hasAuthorship W1823686987A5044868665 @default.
• W1823686987 hasAuthorship W1823686987A5054589915 @default.
• W1823686987 hasAuthorship W1823686987A5075697993 @default.
• W1823686987 hasAuthorship W1823686987A5078792671 @default.
• W1823686987 hasAuthorship W1823686987A5089357241 @default.
• W1823686987 hasConcept C113196181 @default.
• W1823686987 hasConcept C120665830 @default.
• W1823686987 hasConcept C121332964 @default.
• W1823686987 hasConcept C147789679 @default.
• W1823686987 hasConcept C153642686 @default.
• W1823686987 hasConcept C158355884 @default.
• W1823686987 hasConcept C178790620 @default.
• W1823686987 hasConcept C183971685 @default.
• W1823686987 hasConcept C185592680 @default.
• W1823686987 hasConcept C18705241 @default.
• W1823686987 hasConcept C2781442258 @default.
• W1823686987 hasConcept C3288061 @default.
• W1823686987 hasConcept C32909587 @default.
• W1823686987 hasConcept C40003534 @default.
• W1823686987 hasConcept C521692839 @default.
• W1823686987 hasConcept C548442186 @default.
• W1823686987 hasConcept C97355855 @default.
• W1823686987 hasConceptScore W1823686987C113196181 @default.
• W1823686987 hasConceptScore W1823686987C120665830 @default.
• W1823686987 hasConceptScore W1823686987C121332964 @default.
• W1823686987 hasConceptScore W1823686987C147789679 @default.
• W1823686987 hasConceptScore W1823686987C153642686 @default.
• W1823686987 hasConceptScore W1823686987C158355884 @default.
• W1823686987 hasConceptScore W1823686987C178790620 @default.
• W1823686987 hasConceptScore W1823686987C183971685 @default.
• W1823686987 hasConceptScore W1823686987C185592680 @default.
• W1823686987 hasConceptScore W1823686987C18705241 @default.

• next