Matches in SemOpenAlex for { <https://semopenalex.org/work/W2023289739> ?p ?o ?g. }
- W2023289739 endingPage "8356" @default.
- W2023289739 startingPage "8348" @default.
- W2023289739 abstract "Gas-phase calculations for ortho-, meta-, and para-substituted phenylcarbenes demonstrate that aromatic ring substituents can have a large effect on the singlet-triplet splitting in these molecules. For example, p-aminophenylcarbene is predicted to have a singlet-triplet splitting (DeltaE(ST)) of 0.7 kcal/mol, which is 4.7 kcal/mol smaller than that of the parent phenylcarbene. However, when the mesomeric effect of pi-donation is removed, as in the meta-substituted molecules, this affect is greatly attenuated. m-Amino substitution lowers the DeltaE(ST) to 5.2 kcal/mol, a change of only 0.2 kcal/mol from the parent phenylcarbene. The sensitivity of phenylcarbene to substitution is judged by the slope of the line correlating the singlet-triplet gaps to linear free energy (LFE) parameters. In this study, the best linear correlation for DeltaE(ST) in the para-substituted phenycarbenes is observed when plotted against sigma(p)(+). The resultant slope (rho) is 5.0. The origin of this effect is preferential interaction of aryl substituents with the singlet rather than the triplet species as demonstrated by electron density analyses." @default.
- W2023289739 created "2016-06-24" @default.
- W2023289739 creator A5022390699 @default.
- W2023289739 creator A5062225029 @default.
- W2023289739 date "2000-11-01" @default.
- W2023289739 modified "2023-09-27" @default.
- W2023289739 title "Computational Study of the Electronic Structure of Substituted Phenylcarbene in the Gas Phase" @default.
- W2023289739 cites W1516933842 @default.
- W2023289739 cites W1967040140 @default.
- W2023289739 cites W1967120574 @default.
- W2023289739 cites W1971001098 @default.
- W2023289739 cites W1973628895 @default.
- W2023289739 cites W1976268386 @default.
- W2023289739 cites W1979648954 @default.
- W2023289739 cites W1982356449 @default.
- W2023289739 cites W1982757369 @default.
- W2023289739 cites W1983476950 @default.
- W2023289739 cites W1993383767 @default.
- W2023289739 cites W1996093578 @default.
- W2023289739 cites W1998027270 @default.
- W2023289739 cites W1998707092 @default.
- W2023289739 cites W1998812751 @default.
- W2023289739 cites W2001206467 @default.
- W2023289739 cites W2002933310 @default.
- W2023289739 cites W2007481806 @default.
- W2023289739 cites W2012982996 @default.
- W2023289739 cites W2013366462 @default.
- W2023289739 cites W2016342918 @default.
- W2023289739 cites W2023271753 @default.
- W2023289739 cites W2024876777 @default.
- W2023289739 cites W2031280780 @default.
- W2023289739 cites W2031856796 @default.
- W2023289739 cites W2032540513 @default.
- W2023289739 cites W2038767330 @default.
- W2023289739 cites W2040891489 @default.
- W2023289739 cites W2041222100 @default.
- W2023289739 cites W2041893866 @default.
- W2023289739 cites W2044886466 @default.
- W2023289739 cites W2045697299 @default.
- W2023289739 cites W2049703408 @default.
- W2023289739 cites W2051469879 @default.
- W2023289739 cites W2053856735 @default.
- W2023289739 cites W2055454800 @default.
- W2023289739 cites W2057171237 @default.
- W2023289739 cites W2057969718 @default.
- W2023289739 cites W2077668351 @default.
- W2023289739 cites W2077886179 @default.
- W2023289739 cites W2081573757 @default.
- W2023289739 cites W2081595527 @default.
- W2023289739 cites W2084678923 @default.
- W2023289739 cites W2086132101 @default.
- W2023289739 cites W2086505034 @default.
- W2023289739 cites W2086735305 @default.
- W2023289739 cites W2086957099 @default.
- W2023289739 cites W2090259348 @default.
- W2023289739 cites W2090886724 @default.
- W2023289739 cites W2092384853 @default.
- W2023289739 cites W2094642658 @default.
- W2023289739 cites W2117894566 @default.
- W2023289739 cites W2129579634 @default.
- W2023289739 cites W2131324701 @default.
- W2023289739 cites W2158810294 @default.
- W2023289739 cites W2166677587 @default.
- W2023289739 cites W2327012774 @default.
- W2023289739 cites W2330281130 @default.
- W2023289739 cites W2477191664 @default.
- W2023289739 cites W2949499278 @default.
- W2023289739 cites W2949651585 @default.
- W2023289739 cites W2950007752 @default.
- W2023289739 cites W2950351456 @default.
- W2023289739 cites W2953137488 @default.
- W2023289739 cites W2953145354 @default.
- W2023289739 cites W4233998925 @default.
- W2023289739 doi "https://doi.org/10.1021/jo005655x" @default.
- W2023289739 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/11101395" @default.
- W2023289739 hasPublicationYear "2000" @default.
- W2023289739 type Work @default.
- W2023289739 sameAs 2023289739 @default.
- W2023289739 citedByCount "72" @default.
- W2023289739 countsByYear W20232897392012 @default.
- W2023289739 countsByYear W20232897392013 @default.
- W2023289739 countsByYear W20232897392014 @default.
- W2023289739 countsByYear W20232897392015 @default.
- W2023289739 countsByYear W20232897392016 @default.
- W2023289739 countsByYear W20232897392017 @default.
- W2023289739 countsByYear W20232897392018 @default.
- W2023289739 countsByYear W20232897392019 @default.
- W2023289739 countsByYear W20232897392021 @default.
- W2023289739 countsByYear W20232897392023 @default.
- W2023289739 crossrefType "journal-article" @default.
- W2023289739 hasAuthorship W2023289739A5022390699 @default.
- W2023289739 hasAuthorship W2023289739A5062225029 @default.
- W2023289739 hasConcept C121332964 @default.
- W2023289739 hasConcept C147597530 @default.
- W2023289739 hasConcept C147789679 @default.
- W2023289739 hasConcept C178790620 @default.
- W2023289739 hasConcept C181500209 @default.
- W2023289739 hasConcept C184779094 @default.