A Graph-theoretical Analysis of the HOMO-LUMO Separation in Conjugated Hydrocarbons
1974 ◽
Vol 29
(1-2)
◽
pp. 80-82
◽
Keyword(s):
Graph-theoretical rules concerning the HOMO-LUMO separation in conjugated hydrocarbons are given. It has been found that a closure of odd-membered rings will not essentially change the HOMO-LUMO energy gap (ΔΕ). However, ΔΕ will be shifted down or up depending whether a (4m + 1)-or (4m + 3)-ring is closed. A closure of an even-membered ring increase the value of ΔΕ in the case of (4m + 2)- and decrease ΔΕ value in the case of (4m)-cycles if delocalized rings are formed. The effect is opposite if quinonoid rings are generated.
Keyword(s):
2006 ◽
Vol 05
(03)
◽
pp. 595-608
◽
Keyword(s):
2019 ◽
Vol 75
(7)
◽
pp. 1079-1083
Keyword(s):
Keyword(s):
2018 ◽
Vol 20
(28)
◽
pp. 19007-19016
◽
Keyword(s):
2019 ◽
Vol 1195
◽
pp. 620-631
◽
Keyword(s):