Matches in SemOpenAlex for { <https://semopenalex.org/work/W2067084911> ?p ?o ?g. }
Showing items 1 to 99 of
99
with 100 items per page.
- W2067084911 endingPage "2372" @default.
- W2067084911 startingPage "2364" @default.
- W2067084911 abstract "The structures, energetics, spectroscopies, and stabilities of the doublet NC2O radical are explored at density functional theory and ab initio levels. Nine minimum isomers are located connected by 22 interconversion transition states. At the CCSD(T)/6-311+G(2df)//QCISD/6-311G(d)+ZPVE level, the lowest-lying isomer is bent NCCO 1 (0.0 kcal/mol) with 2A‘ state followed by bent isomer CNCO 2 (16.7). Two isomers (1 and 2) and another high-lying species CCNO 4 (99.4) with bent structure are considerably stabilized by a barrier of at least 20 kcal/mol. All of the three isomers should be experimentally or astrophysically observable. This result is consistent with their indication of neutralization−reionization mass spectrometry experiments. Also, the calculated spectroscopic properties and bond distances of known NCCO 1 are consistent with recent experimental observations and theoretical studies. The bonding natures of the isomers 1, 2, and 4 are analyzed. Their molecular properties including the heats of formation, adiabatic ionization potentials, and adiabatic electronic affinities are calculated at the higher levels G3//B3LYP, G3(MP2)//B3LYP, QCISD, and CCSD(T) (single-point). Possible formation strategies of the isomers 1, 2, and 4 in laboratory and space are also discussed in detail." @default.
- W2067084911 created "2016-06-24" @default.
- W2067084911 creator A5012545604 @default.
- W2067084911 creator A5017048790 @default.
- W2067084911 creator A5031798420 @default.
- W2067084911 creator A5046175815 @default.
- W2067084911 creator A5074188889 @default.
- W2067084911 date "2005-02-22" @default.
- W2067084911 modified "2023-09-23" @default.
- W2067084911 title "Theoretical Study on Stability and Properties of NC<sub>2</sub>O Isomers" @default.
- W2067084911 cites W1569117468 @default.
- W2067084911 cites W1972185016 @default.
- W2067084911 cites W1980101167 @default.
- W2067084911 cites W1981356721 @default.
- W2067084911 cites W1984961468 @default.
- W2067084911 cites W2020283679 @default.
- W2067084911 cites W2039436522 @default.
- W2067084911 cites W2057150281 @default.
- W2067084911 cites W2058079308 @default.
- W2067084911 cites W2063868565 @default.
- W2067084911 cites W2065108234 @default.
- W2067084911 cites W2076674531 @default.
- W2067084911 cites W2085630190 @default.
- W2067084911 cites W2091745182 @default.
- W2067084911 cites W2092988341 @default.
- W2067084911 cites W2156285688 @default.
- W2067084911 cites W2182837030 @default.
- W2067084911 cites W2949683832 @default.
- W2067084911 doi "https://doi.org/10.1021/jp044886v" @default.
- W2067084911 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16839007" @default.
- W2067084911 hasPublicationYear "2005" @default.
- W2067084911 type Work @default.
- W2067084911 sameAs 2067084911 @default.
- W2067084911 citedByCount "14" @default.
- W2067084911 countsByYear W20670849112022 @default.
- W2067084911 crossrefType "journal-article" @default.
- W2067084911 hasAuthorship W2067084911A5012545604 @default.
- W2067084911 hasAuthorship W2067084911A5017048790 @default.
- W2067084911 hasAuthorship W2067084911A5031798420 @default.
- W2067084911 hasAuthorship W2067084911A5046175815 @default.
- W2067084911 hasAuthorship W2067084911A5074188889 @default.
- W2067084911 hasConcept C109663097 @default.
- W2067084911 hasConcept C121332964 @default.
- W2067084911 hasConcept C138211643 @default.
- W2067084911 hasConcept C145148216 @default.
- W2067084911 hasConcept C147192597 @default.
- W2067084911 hasConcept C147368240 @default.
- W2067084911 hasConcept C147597530 @default.
- W2067084911 hasConcept C147789679 @default.
- W2067084911 hasConcept C152365726 @default.
- W2067084911 hasConcept C178790620 @default.
- W2067084911 hasConcept C183971685 @default.
- W2067084911 hasConcept C185592680 @default.
- W2067084911 hasConcept C198291218 @default.
- W2067084911 hasConcept C2781442258 @default.
- W2067084911 hasConcept C32909587 @default.
- W2067084911 hasConcept C41455181 @default.
- W2067084911 hasConcept C65956243 @default.
- W2067084911 hasConcept C97355855 @default.
- W2067084911 hasConceptScore W2067084911C109663097 @default.
- W2067084911 hasConceptScore W2067084911C121332964 @default.
- W2067084911 hasConceptScore W2067084911C138211643 @default.
- W2067084911 hasConceptScore W2067084911C145148216 @default.
- W2067084911 hasConceptScore W2067084911C147192597 @default.
- W2067084911 hasConceptScore W2067084911C147368240 @default.
- W2067084911 hasConceptScore W2067084911C147597530 @default.
- W2067084911 hasConceptScore W2067084911C147789679 @default.
- W2067084911 hasConceptScore W2067084911C152365726 @default.
- W2067084911 hasConceptScore W2067084911C178790620 @default.
- W2067084911 hasConceptScore W2067084911C183971685 @default.
- W2067084911 hasConceptScore W2067084911C185592680 @default.
- W2067084911 hasConceptScore W2067084911C198291218 @default.
- W2067084911 hasConceptScore W2067084911C2781442258 @default.
- W2067084911 hasConceptScore W2067084911C32909587 @default.
- W2067084911 hasConceptScore W2067084911C41455181 @default.
- W2067084911 hasConceptScore W2067084911C65956243 @default.
- W2067084911 hasConceptScore W2067084911C97355855 @default.
- W2067084911 hasIssue "10" @default.
- W2067084911 hasLocation W20670849111 @default.
- W2067084911 hasLocation W20670849112 @default.
- W2067084911 hasOpenAccess W2067084911 @default.
- W2067084911 hasPrimaryLocation W20670849111 @default.
- W2067084911 hasRelatedWork W1978728475 @default.
- W2067084911 hasRelatedWork W1988033121 @default.
- W2067084911 hasRelatedWork W2010873884 @default.
- W2067084911 hasRelatedWork W2025196884 @default.
- W2067084911 hasRelatedWork W2051214315 @default.
- W2067084911 hasRelatedWork W2062735175 @default.
- W2067084911 hasRelatedWork W2077054318 @default.
- W2067084911 hasRelatedWork W2094860760 @default.
- W2067084911 hasRelatedWork W2136328698 @default.
- W2067084911 hasRelatedWork W3036230182 @default.
- W2067084911 hasVolume "109" @default.
- W2067084911 isParatext "false" @default.
- W2067084911 isRetracted "false" @default.
- W2067084911 magId "2067084911" @default.
- W2067084911 workType "article" @default.