Matches in SemOpenAlex for { <https://semopenalex.org/work/W1965907628> ?p ?o ?g. }
Showing items 1 to 89 of
89
with 100 items per page.
- W1965907628 endingPage "167" @default.
- W1965907628 startingPage "161" @default.
- W1965907628 abstract "A series of diradicals comprised of m-phenylene exchange coupling units and spin-bearing centers of the same (homo-spin) and different (hetero-spin) types were compared, using the semiempirical AM1-CI molecular orbital method. Two meta-coupled neutral (or charged) hetero-spin centers result in a high-spin ground state, while coupling of one neutral and one charged spin center gives rise to a low-spin ground state in the cases studied. The latter result is ascribed to the large splitting of partially occupied molecular orbitals by substitution, leading to dominance of purely ionic resonance structures in the singlet states of the monocharged “hetero-spin” cases. Effects of substitution and HOMO–LUMO splitting may be evaluated by computational methods to identify systems where resonance effects may override spin parity effects. © 1998 John Wiley & Sons, Inc. Heteroatom Chem 9:161–167, 1998" @default.
- W1965907628 created "2016-06-24" @default.
- W1965907628 creator A5025404568 @default.
- W1965907628 creator A5051206276 @default.
- W1965907628 creator A5053537780 @default.
- W1965907628 creator A5063505795 @default.
- W1965907628 date "1998-01-01" @default.
- W1965907628 modified "2023-10-18" @default.
- W1965907628 title "Design of high-spin molecules incorporating charged plus neutral spin centers" @default.
- W1965907628 doi "https://doi.org/10.1002/(sici)1098-1071(1998)9:2<161::aid-hc11>3.0.co;2-p" @default.
- W1965907628 hasPublicationYear "1998" @default.
- W1965907628 type Work @default.
- W1965907628 sameAs 1965907628 @default.
- W1965907628 citedByCount "4" @default.
- W1965907628 countsByYear W19659076282013 @default.
- W1965907628 crossrefType "journal-article" @default.
- W1965907628 hasAuthorship W1965907628A5025404568 @default.
- W1965907628 hasAuthorship W1965907628A5051206276 @default.
- W1965907628 hasAuthorship W1965907628A5053537780 @default.
- W1965907628 hasAuthorship W1965907628A5063505795 @default.
- W1965907628 hasConcept C121332964 @default.
- W1965907628 hasConcept C139210041 @default.
- W1965907628 hasConcept C139358910 @default.
- W1965907628 hasConcept C14158195 @default.
- W1965907628 hasConcept C145148216 @default.
- W1965907628 hasConcept C147120987 @default.
- W1965907628 hasConcept C147597530 @default.
- W1965907628 hasConcept C178790620 @default.
- W1965907628 hasConcept C179104552 @default.
- W1965907628 hasConcept C181500209 @default.
- W1965907628 hasConcept C184779094 @default.
- W1965907628 hasConcept C185592680 @default.
- W1965907628 hasConcept C189394030 @default.
- W1965907628 hasConcept C20950531 @default.
- W1965907628 hasConcept C2182769 @default.
- W1965907628 hasConcept C2780378348 @default.
- W1965907628 hasConcept C32909587 @default.
- W1965907628 hasConcept C33062035 @default.
- W1965907628 hasConcept C35325081 @default.
- W1965907628 hasConcept C41999313 @default.
- W1965907628 hasConcept C42704618 @default.
- W1965907628 hasConcept C62520636 @default.
- W1965907628 hasConcept C69523127 @default.
- W1965907628 hasConcept C97355855 @default.
- W1965907628 hasConceptScore W1965907628C121332964 @default.
- W1965907628 hasConceptScore W1965907628C139210041 @default.
- W1965907628 hasConceptScore W1965907628C139358910 @default.
- W1965907628 hasConceptScore W1965907628C14158195 @default.
- W1965907628 hasConceptScore W1965907628C145148216 @default.
- W1965907628 hasConceptScore W1965907628C147120987 @default.
- W1965907628 hasConceptScore W1965907628C147597530 @default.
- W1965907628 hasConceptScore W1965907628C178790620 @default.
- W1965907628 hasConceptScore W1965907628C179104552 @default.
- W1965907628 hasConceptScore W1965907628C181500209 @default.
- W1965907628 hasConceptScore W1965907628C184779094 @default.
- W1965907628 hasConceptScore W1965907628C185592680 @default.
- W1965907628 hasConceptScore W1965907628C189394030 @default.
- W1965907628 hasConceptScore W1965907628C20950531 @default.
- W1965907628 hasConceptScore W1965907628C2182769 @default.
- W1965907628 hasConceptScore W1965907628C2780378348 @default.
- W1965907628 hasConceptScore W1965907628C32909587 @default.
- W1965907628 hasConceptScore W1965907628C33062035 @default.
- W1965907628 hasConceptScore W1965907628C35325081 @default.
- W1965907628 hasConceptScore W1965907628C41999313 @default.
- W1965907628 hasConceptScore W1965907628C42704618 @default.
- W1965907628 hasConceptScore W1965907628C62520636 @default.
- W1965907628 hasConceptScore W1965907628C69523127 @default.
- W1965907628 hasConceptScore W1965907628C97355855 @default.
- W1965907628 hasIssue "2" @default.
- W1965907628 hasLocation W19659076281 @default.
- W1965907628 hasOpenAccess W1965907628 @default.
- W1965907628 hasPrimaryLocation W19659076281 @default.
- W1965907628 hasRelatedWork W1965712046 @default.
- W1965907628 hasRelatedWork W1965907628 @default.
- W1965907628 hasRelatedWork W2004116946 @default.
- W1965907628 hasRelatedWork W2029081750 @default.
- W1965907628 hasRelatedWork W2036811354 @default.
- W1965907628 hasRelatedWork W2077437372 @default.
- W1965907628 hasRelatedWork W2094963202 @default.
- W1965907628 hasRelatedWork W2166920070 @default.
- W1965907628 hasRelatedWork W2317636527 @default.
- W1965907628 hasRelatedWork W4318754736 @default.
- W1965907628 hasVolume "9" @default.
- W1965907628 isParatext "false" @default.
- W1965907628 isRetracted "false" @default.
- W1965907628 magId "1965907628" @default.
- W1965907628 workType "article" @default.