QUANTUM COMPUTATIONAL STUDIES ON PORPHYCENE - Theoretical and Computational Research in the 21st Century - page 175

In Tables 9.4(A) and (B), we have tabulated the computed (on the
basis of HMO method) total energy ( E ), ε HOMO , ε LUMO , ionization energy
( I ),electron affi nity ( A ), delocalization energy ( D ), and the global reactiv-
ity parameters (chemical potential, electronegativity, hardness, softness,
and electrophilicity index) of pyrrol and porphycene.

TABLE 9.4(A) Computed total energy ( E ), ε HOMO , ε LUMO , ionization energy ( I ), electron
affinity ( A ), and delocalization energy ( D ) on the basis of HMO method

System E (au) ε HOMO (au) ε LUMO (au) I (au) A (au) D (au)

Pyrrol 6α + 8.25258β

=−2.9459

Α + 0.618034
β =−0.318967

α − 1.008258 β
=0.05039

0.318967 0.05039 8.25258β

=−1.8743

Porphycene 24α + 32.48875

β = −61.624485

Α+0.5β =−
0.28243

α + 0.425734
β= −0.0836303

0.28243 0.0836303 32.48875β

=−86.968

TABLE 9.4(B) Computed global reactivity parameters on the basis of HMO method

System μ(au) χ(au) η(au) S(au) ω(au)

Pyrrol α − 0.195112

β =
−0.1342877

−α +
0.19511β=−0.1342877

−0.813146 β =
0.184679

5.4148008 0.048823

Porphycene α +

0.462867 β =
−0.183032

−α−0.462867 β =
0.183032

−0.037133 β =
0.0993998

10.0636 0.168515

In Table9.5, we have tabulated the computed (on the basis of AM1
method) ε HOMO , ε LUMO , global reactivity parameters (chemical potential,
electronegativity, hardness, softness, and electrophilicity index) of pyrrol
and porphycene.

TABLE 9.5 Computed global reactivity parameters from AM-1 calculation

System €HOMO €LUMO μ(au) χ(au) η(au) S(au) ω(au)

Pyrrol −0.3189670 0.050388 −0.134288 0.134288 0.184679 5.4148008

0.001665

Porphycene −0.279314 0.08085 −0.1798995 0.1798995 0.0994 10.0636

0.001608