TY - JOUR
T1 - Photochromic molecular wires
T2 - Insights from theory
AU - Jacquemin, Denis
AU - Michaux, Catherine
AU - Perpète, Eric A.
AU - Maurel, François
AU - Perrier, Aurélie
PY - 2010/3/22
Y1 - 2010/3/22
N2 - Using an ab initio theoretical spectroscopy approach, we have determined the structures and electronic properties of two molecular wires capped by photochromic dithienylethenes, that have recently been synthesized and characterized. The calculations have been performed with a range-separated hybrid functional (CAM-B3LYP) combined to an extended atomic basis set, and using a solvent model for all computational stages. Not only, we were able to reproduce the position of the measured absorption bands for any closed/open combination, but also to understand why the doubly-closed form is present in the experimental conditions.
AB - Using an ab initio theoretical spectroscopy approach, we have determined the structures and electronic properties of two molecular wires capped by photochromic dithienylethenes, that have recently been synthesized and characterized. The calculations have been performed with a range-separated hybrid functional (CAM-B3LYP) combined to an extended atomic basis set, and using a solvent model for all computational stages. Not only, we were able to reproduce the position of the measured absorption bands for any closed/open combination, but also to understand why the doubly-closed form is present in the experimental conditions.
UR - http://www.scopus.com/inward/record.url?scp=77949269538&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2010.02.017
DO - 10.1016/j.cplett.2010.02.017
M3 - Article
AN - SCOPUS:77949269538
SN - 0009-2614
VL - 488
SP - 193
EP - 197
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -