formula brută, formula moleculară, formula structurală

Exemple (folosind scara Pauling revizuită):
Grup Calcul Rez. Ref: Hanqing WU. 1997. Re-propose Organic and
-CH3 (4·2.55+3·2.20)/(4+3) 2.40 Inorganic Property Values and Group
-CHO (4·2.55+1·2.20+2·3.44)/(4+1+2) 2.75 Electronegativity for Drug and Biological Molecules
-OH (2·3.44+1·2.20)/(2+1) 3.03 and Their Calculation through JavaScript and
-OCH3 (2·3.44+1·2.40)/(2+1)
Metoda Diudea-Silaghi
3.09 Application in QSAR Studies. First International
Electronic Conference on Synthetic Organic
Chemistry (ECSOC-1), www.mdpi.org/ecsoc/,
September 1-30, 1997
E
V , k
k+ ∑ j bv
, j k
bv
, j
( EA
) v ∏ j(
EA
) j
= , bv,j este ordinul de legătură al lui v cu j, k - numărul de legături ale
vârfului V al grupului G către alţi atomi
Exemple (folosind scara Sanderson):
Grup Calcul Rez.
-CH3 1+
3 1
1 1 1
( 2.
47)
⋅((
2.
31)
( 2.
31)
( 2.
31)
)
2.349
Ref: Mircea V. DIUDEA, Ioan SILAGHI-
DUMITRESCU, 1989. Valence group
electronegativity as a vertex discriminator.
Revue Roumaine de Chimie 34(5):1175-1182.
-CHO 1+
3 1
1 2
( 2.
47)
⋅ (( 2.
31)
( 3.
46)
)
2.875
-OH 1+
1 1
1
( 3.
46)
⋅ (( 2.
31)
)
2.827
-OCH3 1+
1 1
1
( 3.
46)
⋅((
2.
349)
)
2.851
Alte metode
Grup Ref1 Ref2 Ref3 Ref4 Ref5 Ref6 Ref7 Ref1: Leah D. GARNER-O'NEALE, Alcindor F.
–OF 3.51 4.14 3.60 BONAMY, Terry L. MEEK, Brian G. PATRICK,
–ONO 3.44 4.43
2003. Calculating group electronegativities using the
–OCl 3.42 3.23 3.73 3.58 revised Lewis-Langmuir equation. Journal of Molecular
–OCN 3.41 3.35 4.66 3.57 Structure: THEOCHEM 639(1-3):151-156.
–OH 3.36 2.82 3.51 3.49 2.81 3.48 3.55 Ref2: Steven G. BRATSCH, 1988. Revised mulliken
–NO2 3.29 4.83 3.42 3.29 3.63 electronegativities II. Applications and limitations.
>NH 3.04 3.09 Journal of Chemical Education 65(3):223-227.
–NCO 2.98 3.37 3.55 3.18
Ref3: James E. HUHEEY, 1965. The electronegativity of
=NH 2.96 3.31
groups. Journal of Physical Chemistry 69(10):3284-
3291. & James E. HUHEEY, 1966. The
–NCS 2.91 3.09 4.17 3.51 2.68 3.29 3.22
electronegativity of multiply bonded groups. Journal of
–NH2 2.88 2.47 2.61 2.99 2.49 3.05 3.12
Physical Chemistry 70(7):2086-2092.
>S(=O)2 2.83 4.40
Ref4: Naoki INAMOTO and Shozo MASUDA, 1982.
>S=O 2.75 4.00
Calculation of new inductive substituent parameter (τ)
–CF3 2.71 3.47 3.46 3.18 2.71
for group and the application. Chemistry Letters
>C=O 2.71 3.72
11(7):1007-1010.
–COOH 2.66 3.04 3.54 2.82 2.86 2.73 2.63 Ref5: Robert Thomas SANDERSON, 1976. Chemical
–CONH2 2.63 2.73 2.69 2.61 Bonds and Bond Energy (second ed.). Academic Press,
–COCl 2.63 2.73 2.66 New York (1976).
–CN 2.60 3.32 3.84 3.21 2.68 3.10 2.69 Ref6: Qian L. XIE, Hongmei Mei SUN, Guirong XIE,
–CHO 2.60 2.93 2.87 2.68 2.85 2.60 Jiaju ZHOU, 1995. An iterative method for calculation
–CCl3 2.56 2.95 2.84 2.66 2.68 2.70 of group electronegativities. Journal of Chemical
–SCN 2.54 3.10 3.91 2.68 2.89 2.70 Information and Computer Sciences 35(1):106-109.
–SH 2.51 2.50 2.32 2.62 2.48 2.56 2.65 Ref7: Russell Jaye BOYD, Susan L. BOYD, 1992. Group
–C(CH3) 2.50 2.29
electronegativities from the bond critical point model.
–CH3
>PH
2.47 2.31 2.27 2.47
2.27
2.47 2.55 Journal of the American Chemical Society
114(5):1652-1655.
–PH2 2.24 2.27 2.13 2.19 2.17
–BH2 2.09 2.09 1.98 1.91
>BH 2.08
6