10967/118 - QDB Compounds

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Martin, D.; Sild, S.; Maran, U.; Karelson, M. QSPR Modeling of the Polarizability of Polyaromatic Hydrocarbons and Fullerenes. J. Phys. Chem. C 2008, 112, 13, 4785–4790.

48 compounds | Property p_abinitio: Ab initio calculated polarizability [Å^3]

IDNamep_abinitioDetails
ANPacenaphthene18.7View
BATRbenzanthracene32.3View
23BF2,3-benzofluorene29.2View
BPbenzo[a]pyrene36.2View
BGPbenzo(ghi)perylene37.7View
CHchrysene31.3View
COcoronene41.4View
DBAdibenz[a,h]anthracene41.1View
FAfluoranthene26.4View
FLfluorene20.5View
NPTHCnaphthacene34.6View
TPHNLtriphenylene29.8View
C20IhFullerene C20 (Ih)24.6View
C28TdFullerene C28 (Td)35.2View
C32D3Fullerene C32 (D3)39.8View
C36C1Fullerene C36 (C1)46.1View
C36C2vFullerene C36 (C2v)45.3View
C36CsFullerene C36 (Cs)46.2View
C36D2Fullerene C36 (D2)48.2View
C36D6hFullerene C36 (D6h)47.9View
C40D2Fullerene C40 (D2)56.2View
C44D2Fullerene C44 (D2)62View
C44C1Fullerene C44 (C1)59.4View
C44C2vFullerene C44 (C2v)58.7View
C44CsFullerene C44 (Cs)58.7View
C44D3hFullerene C44 (D3h)59.9View
C50D3Fullerene C50 (D3)71.3View
C72D6hFullerene C72 (D6h)92.8View
C74D3hFullerene C74 (D3h)105.1View
C76TdFullerene C76 (Td)108.6View
C78C2vFullerene C78 (C2v)102.9View
C80C2v1Fullerene C80 (C2v1)117.2View
C80C2vFullerene C80 (C2v)110.9View
C80D2Fullerene C80 (D2)106.4View
C80D3Fullerene C80 (D3)114.4View
C80D5dFullerene C80 (D5d)105.7View
C80D5hFullerene C80 (D5h)119.1View
C80IhFullerene C80 (Ih)119.5View
C82C2Fullerene C82 (C2)109.3View
C84TdFullerene C84 (Td)110.6View
ATRanthracene24.3View
BPHbiphenyl19View
NPTHnaphthalene15.6View
PRLperylene34.9View
PHNphenanthrene23View
PYpyrene26.7View
C60IhFullerene C60 (Ih)73.8View
C70D5hFullerene C70 (D5h)91.8View

Bibliography

  1. Martin, D.; Sild, S.; Maran, U.; Karelson, M. QSPR Modeling of the Polarizability of Polyaromatic Hydrocarbons and Fullerenes. The Journal of Physical Chemistry C 2008, 112, 4785–4790. http://dx.doi.org/10.1021/jp7100368