188
4 Toward More Sophisticated Problems
HO
HO-1
HO-5
LU+2
LU
LU+5
Fig. 4.47 MO patterns of N3-polyene concerning the optical absorption listed in Table 4.7
where the off-diagonal elements in the second term of the right-hand side of Eq. (4.9)
cross the polymer part and N3. Here, ij , c
i
r , and ¯
x rs stands for the energy difference
of the ith and jth MO levels expressed in cm
−1 unit, the ith MO coefficient for the rth
AO χ r , and expectation value of x averaged by AO’s χ r and χ s , respectively. Thus,
the existence of polyene as a kind of catalytic support for N3 is appreciable to enhance
the optical absorption. This occurs without disturbance of the whole catalytic cycle
as shown in Table 4.6. Such catalytic support has also been attempted by adding
C3N4 for Ru complex without clarification at molecular level (Kuriki et al. 2015).
4.4 Theoretical Biology
Biological systems of usual interest are usually too large in size to be dealt with by
full quantum mechanics (QM) calculation apart from rather simplified case. This