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TABLE 9.2(B)
Computed bond order of pyrrol on the basis of HMO theory
Atom
Pi bond order
P(1,2)
0.79029
P(2,3)
0.55277
P(3,4)
0.79029
P(4,5)
0.4395
P(1,5)
0.4395
TABLE 9.2(C)
Computed bond length of pyrrol on the basis of HMO theory
Atom
Pi bond length (Å)
P(1,2)
1.37355
P(2,3)
1.41156
P(3,4)
1.37355
(Estimated C-C bond lengths based on the equation R = 1.5 − 0.16P (in Angstroms))
The computed (on the basis of HMO theory) π charge density, bond
order, and bond length of porphycene are presented in Tables 9.3(A-C),
respectively.
TABLE 9.3(A)
Computed Pi- charge density on the basis of HMO theory of porphycene
Atom
π charge density
Atom
π charge density
P(1,1)
0.90411
P(13,13)
0.99716
P(2,2)
1.02575
P(14,14)
0.92993
P(3,3)
0.99716
P(15,15)
0.7853
P(4,4)
0.92993
P(16,16)
0.7853
P(5,5)
0.7853
P(17,17)
0.92993
P(6,6)
0.7853
P(18,18)
0.99716
P(7,7)
0.92993
P(19,19)
1.02575
P(8,8)
0.99716
P(20,20)
0.90411
P(9,9)
1.02575
P(21,21)
1.35775
P(10,10)
0.90411
P(22,22)
1.35775
P(11,11)
0.90411
P(23,23)
1.35775
P(12,12)
1.02575
P(24,24)
1.35775
 
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