[ cdk-Feature Requests-2025055 ] Accuracy of atomic polarizabilities

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Feature Requests item #2025055, was opened at 2008-07-22 20:39
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Category: None
Group: None
Status: Open
Priority: 5
Private: No
Submitted By: Nobody/Anonymous (nobody)
Assigned to: Nobody/Anonymous (nobody)
Summary: Accuracy of atomic polarizabilities

Initial Comment:
Hi,

the accuracies for the Atomic polarizabilities (Molecular Polarizability) are low for amino and fluoro compounds. This affects the molecular descriptor molecule.

See 420 SMILES and 420 exp values at Pubs.acs.org
http://pubs.acs.org/subscribe/journals/jpcafh/suppinfo/jp068423w/jp068423wsi20070409_051054.xls
jp068423wsi20070409_051054.xls


Fast Approaches for Molecular Polarizability Calculations
Junmei Wang, Xiang-Qun Xie, Tingjun Hou, and Xiaojie Xu
J. Phys. Chem. A; 2007; 111(20) pp 4443 - 4448; (Article) DOI: 10.1021/jp068423w


Strong Outliers are:
1,4-difluorobenzene c1(ccc(cc1)F)F
1,3-difluorobenzene c1(cc(ccc1)F)F
1,2-difluorobenzene c1(c(cccc1)F)F
2,6-difluoropyridine c1(cccc(n1)F)F
1,1,1,3,3,3-hexafluoro-2-propanol C(C(C(F)(F)F)O)(F)(F)F
(trifluoromethyl)benzene c1(ccccc1)C(F)(F)F
1,3,5-triflurobenzene c1(cc(cc(c1)F)F)F
1,2-dichloro-1,1,2,3,3,3-hexa-fluoropropane C(C(C(F)(F)F)(F)Cl)(F)(F)Cl
pentafluorobenzene c1(c(c(c(c(c1)F)F)F)F)F
pentafluoropyridine c1(c(c(c(c(n1)F)F)F)F)F
2,3,4,5,6-pentafluorotoluene c1(c(c(c(c(c1F)F)F)F)F)C
hexafluorobenzene c1(c(c(c(c(c1F)F)F)F)F)F
perfluoro-n-hexane C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)(F)F
perfluoro(methylcyclohexane) C1(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F
perfluoro-n-heptane C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)(F)F
perfluoro-n-octane C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)(F)F
pyrrole C1=CC=CN1
perfluorodecalin C1(C(C(C(C2(C(C(C(C(C21F)(F)F)(F)F)(F)F)(F)F)F)(F)F)(F)F)(F)F)(F)F

and

tri-n-butylamine N(CCCC)(CCCC)CCCC
n-hexadecane CCCCCCCCCCCCCCCC
n-pentadecane CCCCCCCCCCCCCCC
N,N,N',N'-tetraethylsulfamide S([O])([O])(N(CC)CC)N(CC)CC


and others (dataset see DOI has 420 compounds)

Tobias


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