TY - JOUR
T1 - Hexagonal chains with minimal total π -electron energy
AU - Zhang, Fuji
AU - Li, Zimao
AU - Wang, Lusheng
PY - 2001/3/30
Y1 - 2001/3/30
N2 - The total π-electron energy of a conjugated molecule (within the framework of HMO approximation) can be calculated by its molecular graph. For the acyclic molecules, the extremal problem of some important types of conjugated molecules have been solved previously. This Letter for the first time deals with a type of cyclic conjugated molecule-benzenoid chains (hexagonal chains). We prove that in the set of all hexagonal chains with n hexagons, the linear polyacene has the minimal energy. Furthermore, a sharp lower bound of total π-electron energies of the hexagonal chain is also obtained.
AB - The total π-electron energy of a conjugated molecule (within the framework of HMO approximation) can be calculated by its molecular graph. For the acyclic molecules, the extremal problem of some important types of conjugated molecules have been solved previously. This Letter for the first time deals with a type of cyclic conjugated molecule-benzenoid chains (hexagonal chains). We prove that in the set of all hexagonal chains with n hexagons, the linear polyacene has the minimal energy. Furthermore, a sharp lower bound of total π-electron energies of the hexagonal chain is also obtained.
UR - http://www.scopus.com/inward/record.url?scp=0042319134&partnerID=8YFLogxK
UR - https://www.scopus.com/record/pubmetrics.uri?eid=2-s2.0-0042319134&origin=recordpage
U2 - 10.1016/S0009-2614(01)00141-5
DO - 10.1016/S0009-2614(01)00141-5
M3 - 21_Publication in refereed journal
VL - 337
SP - 125
EP - 130
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 1-3
ER -