TY - JOUR
T1 - Theoretical calculations of an osmium molecular switch
AU - Miranda-Barrientos, Fernando
AU - Muñoz-Castro, Alvaro
AU - Arratia-Pérez, Ramiro
AU - Carey, Desmond Macleod
PY - 2013/12
Y1 - 2013/12
N2 - We have investigated the molecular, electronic and optical properties of the [Os(tpy-py)2]2+ complex (tpy-py = 4'-(4-pyridyl)-2,2':6',2''-terpyridine) and its protonated derivative [Os(tpy-pyH)2]4+ through Density Functional Relativistic calculations including Scalar and Spin Orbit corrections. The molecular geometry of the parent complex is not strongly modified by the protonation at the basic nitrogen atoms of the pyridine moieties of the terpyridine ligands in the complex. On the other hand, the optical properties of these complexes can be controlled by a change in the chemical acid-base environment, converting them into suitable materials to act as molecular switches or pH sensor devices.
AB - We have investigated the molecular, electronic and optical properties of the [Os(tpy-py)2]2+ complex (tpy-py = 4'-(4-pyridyl)-2,2':6',2''-terpyridine) and its protonated derivative [Os(tpy-pyH)2]4+ through Density Functional Relativistic calculations including Scalar and Spin Orbit corrections. The molecular geometry of the parent complex is not strongly modified by the protonation at the basic nitrogen atoms of the pyridine moieties of the terpyridine ligands in the complex. On the other hand, the optical properties of these complexes can be controlled by a change in the chemical acid-base environment, converting them into suitable materials to act as molecular switches or pH sensor devices.
UR - http://www.scopus.com/inward/record.url?scp=84893259283&partnerID=8YFLogxK
U2 - 10.4067/S0717-97072013000400046
DO - 10.4067/S0717-97072013000400046
M3 - Article
AN - SCOPUS:84893259283
SN - 0717-9324
VL - 58
SP - 2110
EP - 2113
JO - Journal of the Chilean Chemical Society
JF - Journal of the Chilean Chemical Society
IS - 4
ER -