Matches in SemOpenAlex for { <https://semopenalex.org/work/W2017119711> ?p ?o ?g. }
- W2017119711 endingPage "507" @default.
- W2017119711 startingPage "499" @default.
- W2017119711 abstract "Temperature-dependent quadrupole coupling constants (qcc), χQ, and asymmetry parameters, ηQ, of neat liquid and gaseous N-methylformamide were calculated theoretically. These calculations are based on standard ab initio self-consistent-field (SCP) methods at the 6-31G* level for the six most abundant clusters which were found via the quantum cluster equilibrium (QCE) model of liquids. The cluster sizes vary from one to six molecules and include linear and cyclic structures. Using QCE theory the equilibrium populations of the different clusters were calculated for temperatures between 250 and 600 K. These calculations indicate that at low temperatures six membered rings and linear tetrameters are the dominant species. At higher temperatures the cluster populations change and these two clusters are increasingly replaced by linear trimers and dimers. In the gas phase the expected monomers as well as a substantial fraction of dimers are found. The temperature dependencies of the calculated qcc values for the nitrogen and the amide deuterium nuclei are in good agreement with results from NMR relaxation time experiments. The changes of geometry with temperature agree with experimentally measured shifts from the gas to the liquid phase." @default.
- W2017119711 created "2016-06-24" @default.
- W2017119711 creator A5020871683 @default.
- W2017119711 creator A5028194420 @default.
- W2017119711 creator A5045033456 @default.
- W2017119711 date "1997-07-08" @default.
- W2017119711 modified "2023-10-04" @default.
- W2017119711 title "Theoretical study of hydrogen bonding in liquid and gaseous N-methylformamide" @default.
- W2017119711 cites W1489396522 @default.
- W2017119711 cites W1586522634 @default.
- W2017119711 cites W1965297248 @default.
- W2017119711 cites W1965911957 @default.
- W2017119711 cites W1968828135 @default.
- W2017119711 cites W1974299731 @default.
- W2017119711 cites W1975583605 @default.
- W2017119711 cites W1979526823 @default.
- W2017119711 cites W1989354961 @default.
- W2017119711 cites W1998527940 @default.
- W2017119711 cites W1999145345 @default.
- W2017119711 cites W2000253518 @default.
- W2017119711 cites W2007738689 @default.
- W2017119711 cites W2010517417 @default.
- W2017119711 cites W2019131433 @default.
- W2017119711 cites W2023206744 @default.
- W2017119711 cites W2038992106 @default.
- W2017119711 cites W2041439670 @default.
- W2017119711 cites W2045371864 @default.
- W2017119711 cites W2058889042 @default.
- W2017119711 cites W2061077738 @default.
- W2017119711 cites W2063994248 @default.
- W2017119711 cites W2068519977 @default.
- W2017119711 cites W2069322071 @default.
- W2017119711 cites W2073710563 @default.
- W2017119711 cites W2076812876 @default.
- W2017119711 cites W2078215455 @default.
- W2017119711 cites W2079622765 @default.
- W2017119711 cites W2084943298 @default.
- W2017119711 cites W2087638869 @default.
- W2017119711 cites W2128245809 @default.
- W2017119711 cites W2148941593 @default.
- W2017119711 cites W2326785483 @default.
- W2017119711 cites W2335018551 @default.
- W2017119711 cites W2519847083 @default.
- W2017119711 cites W2950557583 @default.
- W2017119711 cites W4237319059 @default.
- W2017119711 doi "https://doi.org/10.1063/1.474411" @default.
- W2017119711 hasPublicationYear "1997" @default.
- W2017119711 type Work @default.
- W2017119711 sameAs 2017119711 @default.
- W2017119711 citedByCount "97" @default.
- W2017119711 countsByYear W20171197112012 @default.
- W2017119711 countsByYear W20171197112013 @default.
- W2017119711 countsByYear W20171197112014 @default.
- W2017119711 countsByYear W20171197112015 @default.
- W2017119711 countsByYear W20171197112016 @default.
- W2017119711 countsByYear W20171197112017 @default.
- W2017119711 countsByYear W20171197112018 @default.
- W2017119711 countsByYear W20171197112020 @default.
- W2017119711 countsByYear W20171197112021 @default.
- W2017119711 countsByYear W20171197112022 @default.
- W2017119711 countsByYear W20171197112023 @default.
- W2017119711 crossrefType "journal-article" @default.
- W2017119711 hasAuthorship W2017119711A5020871683 @default.
- W2017119711 hasAuthorship W2017119711A5028194420 @default.
- W2017119711 hasAuthorship W2017119711A5045033456 @default.
- W2017119711 hasConcept C109214941 @default.
- W2017119711 hasConcept C112887158 @default.
- W2017119711 hasConcept C121332964 @default.
- W2017119711 hasConcept C147597530 @default.
- W2017119711 hasConcept C147789679 @default.
- W2017119711 hasConcept C15744967 @default.
- W2017119711 hasConcept C164866538 @default.
- W2017119711 hasConcept C178790620 @default.
- W2017119711 hasConcept C183276030 @default.
- W2017119711 hasConcept C183971685 @default.
- W2017119711 hasConcept C184779094 @default.
- W2017119711 hasConcept C185592680 @default.
- W2017119711 hasConcept C19637589 @default.
- W2017119711 hasConcept C199360897 @default.
- W2017119711 hasConcept C2776029896 @default.
- W2017119711 hasConcept C2781442258 @default.
- W2017119711 hasConcept C32909587 @default.
- W2017119711 hasConcept C39984356 @default.
- W2017119711 hasConcept C41008148 @default.
- W2017119711 hasConcept C512968161 @default.
- W2017119711 hasConcept C58364064 @default.
- W2017119711 hasConcept C77805123 @default.
- W2017119711 hasConcept C97355855 @default.
- W2017119711 hasConceptScore W2017119711C109214941 @default.
- W2017119711 hasConceptScore W2017119711C112887158 @default.
- W2017119711 hasConceptScore W2017119711C121332964 @default.
- W2017119711 hasConceptScore W2017119711C147597530 @default.
- W2017119711 hasConceptScore W2017119711C147789679 @default.
- W2017119711 hasConceptScore W2017119711C15744967 @default.
- W2017119711 hasConceptScore W2017119711C164866538 @default.
- W2017119711 hasConceptScore W2017119711C178790620 @default.
- W2017119711 hasConceptScore W2017119711C183276030 @default.
- W2017119711 hasConceptScore W2017119711C183971685 @default.