THEORETICAL CALCULATIONS OF AN OSMIUM MOLECULAR SWITCH
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 Orbi...
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| Lenguaje: | English |
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Sociedad Chilena de Química
2013
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| Acceso en línea: | http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072013000400046 |
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oai:scielo:S0717-970720130004000462014-09-02THEORETICAL CALCULATIONS OF AN OSMIUM MOLECULAR SWITCHMIRANDA-BARRIENTOS,FERNANDOMUÑOZ-CASTRO,ALVAROARRATIA-PÉREZ,RAMIROMACLEOD CAREY,DESMONDWe 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.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.58 n.4 20132013-12-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072013000400046en10.4067/S0717-97072013000400046 |
| institution |
Scielo Chile |
| collection |
Scielo Chile |
| language |
English |
| description |
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. |
| author |
MIRANDA-BARRIENTOS,FERNANDO MUÑOZ-CASTRO,ALVARO ARRATIA-PÉREZ,RAMIRO MACLEOD CAREY,DESMOND |
| spellingShingle |
MIRANDA-BARRIENTOS,FERNANDO MUÑOZ-CASTRO,ALVARO ARRATIA-PÉREZ,RAMIRO MACLEOD CAREY,DESMOND THEORETICAL CALCULATIONS OF AN OSMIUM MOLECULAR SWITCH |
| author_facet |
MIRANDA-BARRIENTOS,FERNANDO MUÑOZ-CASTRO,ALVARO ARRATIA-PÉREZ,RAMIRO MACLEOD CAREY,DESMOND |
| author_sort |
MIRANDA-BARRIENTOS,FERNANDO |
| title |
THEORETICAL CALCULATIONS OF AN OSMIUM MOLECULAR SWITCH |
| title_short |
THEORETICAL CALCULATIONS OF AN OSMIUM MOLECULAR SWITCH |
| title_full |
THEORETICAL CALCULATIONS OF AN OSMIUM MOLECULAR SWITCH |
| title_fullStr |
THEORETICAL CALCULATIONS OF AN OSMIUM MOLECULAR SWITCH |
| title_full_unstemmed |
THEORETICAL CALCULATIONS OF AN OSMIUM MOLECULAR SWITCH |
| title_sort |
theoretical calculations of an osmium molecular switch |
| publisher |
Sociedad Chilena de Química |
| publishDate |
2013 |
| url |
http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072013000400046 |
| work_keys_str_mv |
AT mirandabarrientosfernando theoreticalcalculationsofanosmiummolecularswitch AT munozcastroalvaro theoreticalcalculationsofanosmiummolecularswitch AT arratiaperezramiro theoreticalcalculationsofanosmiummolecularswitch AT macleodcareydesmond theoreticalcalculationsofanosmiummolecularswitch |
| _version_ |
1718445504338067456 |