TY - JOUR
T1 - Toward the synthetic control of the HOMO-LUMO gap in binuclear systems
T2 - Insights from density functional calculations
AU - Muñoz-Castro, Alvaro
AU - Mac-Leod Carey, Desmond
AU - Morales-Verdejo, Cesar
AU - Chávez, Ivonne
AU - Manríquez, Juan Manuel
AU - Arratia-Pérez, Ramiro
N1 - Copyright:
Copyright 2010 Elsevier B.V., All rights reserved.
PY - 2010/5/3
Y1 - 2010/5/3
N2 - Computational methods based on density functional theory have been applied to address the design of tailored HOMO-LUMO gap bimetallic complexes. We focus our attention on the [Cp*Fe-(L)-FeCp*] system, where two ferrocenyl units are linked through the dianion of fused ring ligands such as pentalene, s-indacene, dicyclopenta-[b,g]-naphthalene, dicyclopenta-[b,i]-anthracene and dicyclopenta-[b,l]-tetracene. Our DFT calculations on the title organometallic complexes suggest a controlled decrease in the HOMO-LUMO gap, which is desirable for studies on electron-transfer phenomena, as well as the design potential devices for molecular electronic purposes.
AB - Computational methods based on density functional theory have been applied to address the design of tailored HOMO-LUMO gap bimetallic complexes. We focus our attention on the [Cp*Fe-(L)-FeCp*] system, where two ferrocenyl units are linked through the dianion of fused ring ligands such as pentalene, s-indacene, dicyclopenta-[b,g]-naphthalene, dicyclopenta-[b,i]-anthracene and dicyclopenta-[b,l]-tetracene. Our DFT calculations on the title organometallic complexes suggest a controlled decrease in the HOMO-LUMO gap, which is desirable for studies on electron-transfer phenomena, as well as the design potential devices for molecular electronic purposes.
UR - http://www.scopus.com/inward/record.url?scp=77951525198&partnerID=8YFLogxK
U2 - 10.1021/ic902326y
DO - 10.1021/ic902326y
M3 - Article
C2 - 20349998
AN - SCOPUS:77951525198
SN - 0020-1669
VL - 49
SP - 4175
EP - 4178
JO - Inorganic Chemistry
JF - Inorganic Chemistry
IS - 9
ER -