QUANTUM COMPUTATIONAL STUDIES ON PORPHYCENE - Theoretical and Computational Research in the 21st Century - page 179

TABLE 9.10 (Continued)

Atom Mulliken atomic charge ZDO atomic charge

6 H 0.2297 0.1613

7 H 0.2143 0.1495

8 H 0.2143 0.1495

9 H 0.2297 0.1613

10 H 0.3125 0.2408

The computed Mulliken and ZDO charge of various sites of porphy-
cene on the basis of AM1 calculation is presented in Table 9.11.

TABLE 9.11 Computed Mulliken and ZDO charge of porphycene on the basis of AM1

calculation

Mulliken atomic
charge

ZDO atomic
charge

Mulliken
atomic charge

ZDO atomic
charge Atom Atom

1 N −0.2885 −0.1419 20C −0.2333 −0.1666

2 C 0.0181 −0.0031 21 C −0.2333 −0.1666

3 C 0.018 −0.0031 22 C −0.2083 −0.1408

4 N −0.2884 −0.1418 23 C −0.2085 −0.1537

5 C −0.0744 −0.0902 24 C −0.2296 −0.1769

6 C −0.0518 0.0009 25 H 0.3777 0.2948

7 C −0.2339 −0.1824 26 H 0.1932 0.1317

8 C 0.0674 0.0575 27 H 0.1929 0.1311

9 C 0.0673 0.0575 28 H 0.3776 0.2947

10 N −0.2453 −0.2038 29 H 0.1931 0.1317

11 C 0.031 0.0188 30 H 0.193 0.1311

12 C 0.0309 0.0188 31 H 0.2222 0.1555

13 N −0.2453 −0.2038 32 H 0.2151 0.1498

14 C −0.0743 −0.09 33 H 0.2276 0.1594

15 C −0.0518 0.0008 34 H 0.2284 0.1598

16 C −0.2337 −0.1823 35 H 0.2284 0.1599

17 C −0.2296 −0.1769 36 H 0.2276 0.1594

18 C −0.2087 −0.1538 37H 0.2152 0.1498

19C −0.2082 −0.1408 38 H 0.2222 0.1555