QUANTUM COMPUTATIONAL STUDIES ON PORPHYCENE - Theoretical and Computational Research in the 21st Century - page 174

TABLE 9.3(B) Computed bond order on the basis of HMO theory of porphycene

Linkage Pi bond order Linkage Pi bond order

P(1,2) 0.50055 P(15,16) 0.52104

P(2,3) 0.76436 P(16,17) 0.65902

P(3,4) 0.48262 P(17,18) 0.48262

P(4,5) 0.65902 P(18,19) 0.76436

P(5,6) 0.52104 P(19,20) 0.50055

P(6,7) 0.65902 P(20,21) 0.62714

P(7,8) 0.48262 P(1,20) 0.44143

P(8,9) 0.76436 P(1,22) 0.62714

P(9,10) 0.50055 P(4,22) 0.4152

P(1) 0,11 0.44143 P(7,23) 0.4152

P(11,12) 0.50055 P(10,23) 0.62714

P(12,13) 0.76436 P(11,24) 0.62714

P(13,14) 0.48262 P(14,24) 0.4152

P(14,15) 0.65902 P(17,21) 0.4152

TABLE 9.3(C)

Computed bond length of on the basis of HMO theory of porphycene

Linkage Bond length Linkage Bond length

R(1,2) 1.41991 Å R(11,12) 1.41991 Å

R(2,3) 1.3777 Å R(12,13) 1.3777 Å

R(3,4) 1.42278 Å R(13,14) 1.42278 Å

R(4,5) 1.39456 Å R(14,15) 1.39456 Å

R(5,6) 1.41663 Å R(15,16) 1.41663 Å

R(6,7) 1.39456 Å R(16,17) 1.39456 Å

R(7,8) 1.42278 Å R(17,18) 1.42278 Å

R(8,9) 1.3777 Å R(18,19) 1.3777 Å

R(9,10) 1.41991 Å R(19,20) 1.41991 Å
R(10,11) 1.42937 Å R(1,20) 1.42937 Å
(Estimated C-C bond lengths based on the equation R = 1.5 − 0.16P (in Angstroms))