Matches in SemOpenAlex for { <https://semopenalex.org/work/W2023149506> ?p ?o ?g. }
Showing items 1 to 97 of
97
with 100 items per page.
- W2023149506 endingPage "7080" @default.
- W2023149506 startingPage "7073" @default.
- W2023149506 abstract "The structural and conformational properties of etheneselenocyanate (H2C=CHSeC[triple bond]N) have been explored by microwave spectroscopy and quantum chemical calculations performed at the MP2/aug-cc-pVTZ and B3LYP/aug-cc-pVTZ levels of theory. The spectra of two rotameric forms were assigned. The more stable form has a synperiplanar conformation, whereas the less stable form has an anticlinal conformation characterized by a C-C-Se-C dihedral angle of 163(3) degrees from the synperiplanar position (0 degrees). The synperiplanar form was found to be 4.5(4) kJ/mol more stable than the anticlinal form by relative intensity measurements performed on microwave transitions. The spectra of several isotopologues and two vibrationally excited states were assigned for the synperiplanar conformer. The anticlinal rotamer displays a complicated pattern of low-frequency vibrational states, which is assumed to reflect the existence of a small potential hump at the antiperiplanar (180 degrees) conformation. The predictions made in the MP2 and B3LYP calculations are in reasonably good agreement with the experimental results in some cases, whereas rather large differences are seen for other molecular properties." @default.
- W2023149506 created "2016-06-24" @default.
- W2023149506 creator A5060500902 @default.
- W2023149506 creator A5076334775 @default.
- W2023149506 date "2007-06-29" @default.
- W2023149506 modified "2023-10-17" @default.
- W2023149506 title "A Microwave and Quantum Chemical Study of the Conformational Properties of Etheneselenocyanate (H<sub>2</sub>CCHSeC⋮N)" @default.
- W2023149506 cites W1963486098 @default.
- W2023149506 cites W1975377851 @default.
- W2023149506 cites W1987556000 @default.
- W2023149506 cites W2000074859 @default.
- W2023149506 cites W2002845412 @default.
- W2023149506 cites W2011465459 @default.
- W2023149506 cites W2020481951 @default.
- W2023149506 cites W2023271753 @default.
- W2023149506 cites W2025402261 @default.
- W2023149506 cites W2027624910 @default.
- W2023149506 cites W2042300917 @default.
- W2023149506 cites W2044918153 @default.
- W2023149506 cites W2044940178 @default.
- W2023149506 cites W2068189957 @default.
- W2023149506 cites W2069006374 @default.
- W2023149506 cites W2072924300 @default.
- W2023149506 cites W2076861346 @default.
- W2023149506 cites W2082029118 @default.
- W2023149506 cites W2086957099 @default.
- W2023149506 cites W2093978213 @default.
- W2023149506 cites W2312809634 @default.
- W2023149506 doi "https://doi.org/10.1021/jp071768+" @default.
- W2023149506 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/17602453" @default.
- W2023149506 hasPublicationYear "2007" @default.
- W2023149506 type Work @default.
- W2023149506 sameAs 2023149506 @default.
- W2023149506 citedByCount "4" @default.
- W2023149506 countsByYear W20231495062013 @default.
- W2023149506 countsByYear W20231495062023 @default.
- W2023149506 crossrefType "journal-article" @default.
- W2023149506 hasAuthorship W2023149506A5060500902 @default.
- W2023149506 hasAuthorship W2023149506A5076334775 @default.
- W2023149506 hasConcept C112887158 @default.
- W2023149506 hasConcept C115624301 @default.
- W2023149506 hasConcept C121332964 @default.
- W2023149506 hasConcept C1276947 @default.
- W2023149506 hasConcept C13934619 @default.
- W2023149506 hasConcept C147597530 @default.
- W2023149506 hasConcept C155518411 @default.
- W2023149506 hasConcept C178790620 @default.
- W2023149506 hasConcept C181500209 @default.
- W2023149506 hasConcept C184779094 @default.
- W2023149506 hasConcept C185592680 @default.
- W2023149506 hasConcept C18705241 @default.
- W2023149506 hasConcept C2991951333 @default.
- W2023149506 hasConcept C32909587 @default.
- W2023149506 hasConcept C4839761 @default.
- W2023149506 hasConcept C8010536 @default.
- W2023149506 hasConcept C89025888 @default.
- W2023149506 hasConceptScore W2023149506C112887158 @default.
- W2023149506 hasConceptScore W2023149506C115624301 @default.
- W2023149506 hasConceptScore W2023149506C121332964 @default.
- W2023149506 hasConceptScore W2023149506C1276947 @default.
- W2023149506 hasConceptScore W2023149506C13934619 @default.
- W2023149506 hasConceptScore W2023149506C147597530 @default.
- W2023149506 hasConceptScore W2023149506C155518411 @default.
- W2023149506 hasConceptScore W2023149506C178790620 @default.
- W2023149506 hasConceptScore W2023149506C181500209 @default.
- W2023149506 hasConceptScore W2023149506C184779094 @default.
- W2023149506 hasConceptScore W2023149506C185592680 @default.
- W2023149506 hasConceptScore W2023149506C18705241 @default.
- W2023149506 hasConceptScore W2023149506C2991951333 @default.
- W2023149506 hasConceptScore W2023149506C32909587 @default.
- W2023149506 hasConceptScore W2023149506C4839761 @default.
- W2023149506 hasConceptScore W2023149506C8010536 @default.
- W2023149506 hasConceptScore W2023149506C89025888 @default.
- W2023149506 hasIssue "30" @default.
- W2023149506 hasLocation W20231495061 @default.
- W2023149506 hasLocation W20231495062 @default.
- W2023149506 hasLocation W20231495063 @default.
- W2023149506 hasLocation W20231495064 @default.
- W2023149506 hasOpenAccess W2023149506 @default.
- W2023149506 hasPrimaryLocation W20231495061 @default.
- W2023149506 hasRelatedWork W1991834845 @default.
- W2023149506 hasRelatedWork W2011402683 @default.
- W2023149506 hasRelatedWork W2032340897 @default.
- W2023149506 hasRelatedWork W2036846537 @default.
- W2023149506 hasRelatedWork W2148970764 @default.
- W2023149506 hasRelatedWork W2312692747 @default.
- W2023149506 hasRelatedWork W2329807164 @default.
- W2023149506 hasRelatedWork W3091354023 @default.
- W2023149506 hasRelatedWork W4220980895 @default.
- W2023149506 hasRelatedWork W4292850227 @default.
- W2023149506 hasVolume "111" @default.
- W2023149506 isParatext "false" @default.
- W2023149506 isRetracted "false" @default.
- W2023149506 magId "2023149506" @default.
- W2023149506 workType "article" @default.