|
Charge descriptors
|
Fourteen
charge descriptors, which are reliable only when charges are estimated
by quantum molecular method.
|
RelNo | Symbol | References
| Name | References
|
| 1 | qpmax |
| maximum positive charge | Karelson, M, Lobanov, V.S. & Katritzky, A.R.,
Chem. Rev,
(1996), 96,1027-1043 .
|
| 2 | qnmax |
| maximum negative charge |
| 3 | Qpos |
| total positive charge |
| 4 | Qneg |
| total negative charge |
| 5 | Qtot |
| total absolute charge (electronic charge index - ECI) |
| 6 | Qmean |
| mean absolute charge (charge polarization) |
| 7 | Q2 |
| total squared charge |
| 8 | RPCG |
| relative positive charge | Stanton. D.T. & Jurs. P.C.,
Anal.Chem, (1990),
62, 2323-2329.
|
| 9 | RNCG |
| relative negative charge |
| 10 | SPP |
| submolecular polarity parameter | Kaliszan, R., Osmialowski, K., Tomellini, S.A.,
Hsu, S.H.,
Fazio, S.D. & Hartwick, R.A.,
Chromatographia, (1985),
20, 705-708.
|
| 11 | TE1 |
| topological electronic descriptor | Osmialowski, K., Halkiewicz, J. & Kaliszan, R.,
J. Chromat.,
(1986), 361, 63-69.
Katritzky, A.R. & Gordeeva, E.V.,
J. Chem Jnf. Comput.
Sci., (1993), 33, 835-857.
|
| 12 | TE2 |
| topological electronic descriptor (bond resctricted) |
| 13 | PCWTe |
| partial charge weighted topological electronic descriptor | Katritzky, A.R., Mu, L. & Karelson, M.,
J. Chem. Inf.
Comput. Sci., (1996), 36,1162-1166.
|
| 14 | LDI |
| local dipole index | Clare, B.W. & Supuran, C.T.,
J. Pharm. Sci, (1994),
20, 768-773.
|
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