Bio-structural Energy Criteria of Functional States in Normal and Pathological Conditions - Progress in Organic and Physical Chemistry: Structures and Mechanisms - page 11

via the electron bond energy [4]. Digit 3 in the denominator (9, 9ɚ) demonstrates that
probable interatomic interaction is considered only along the bond line that is in one of
the three spatial directions. The calculation of molecular EN for all elements by these
equations is given in Table 2 there is no table for metal one.
For some elements (characterized by the availability of both metal and covalent
bonds) the EN is calculated in two variants--with the use of the values of atomic and
covalent radii.
The deviations in calculations of EN values by Batsanov [11, 12] and Allred-
Rokhov in most cases do not exceed 2-5% from those generally accepted.
Thus, simple correlations (9 and 9ɚ) quite satisfactorily assess the EN value in the
limits of its values based on reference data.
The advantage of this approach--greater possibilities of P-parameter to determine
the EN of groups and compounds, as P-parameter quite simply (based on the initial
rules) can be calculated both for simple and complex compounds.
At the same time, the individual features of structures can be considered, and con-
sequently, important physical-chemical properties of these compounds can be not only
characterized but also predicted (isomorphism, mutual solubility, eutectic tempera-
ture, etc). For instance, with the help of the notion of P-parameter we can evaluate the
EN of not only metal but also crystal structures.
From the data obtained we can conclude that molecular EN for the majority of
elements numerically equals the Ɋ E -parameter of the ¿ rst valence electron divided by
three.
It should be noted that there is a signi¿ cant difference between the notions of EN
and Ɋ E -parameter: The EN--stable characteristic of an atom (or radical), and the value
of Ɋ E -parameter depends not only on quantum number of valence orbital, but also on
the bond length and bond type. Thus, Ɋ E -parameter is an objective and most differenti-
ated energy characteristic of atomic structure.

2.4 SPATIAL ENERGY CRITERIA OF FUNCTIONAL STATES OF
BIOSYSTEMS
With the help of P-parameter methodology the spatial energy conditions of isomor-
phic replacement are found based on experimental data of about a thousand different
systems [3]:

TABLE 1 Ɋ-parameters of atoms calculated via the electron bond energy.

W
(eV)

r i
(Å)

q 2 0
(eVÅ)

Ɋ 0
(eVÅ)

R
(Å)

Ɋ 0 /R
(eV)

Atom Valence electrons

1S 1 13.595 0.5292 14.394 4.7969 0.5292

0.375
0.28

9.0644
12.792
17.132

H