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EnglishElectric dipole moments and static first order hyperpolarizabilities of two push–pull molecules with an extended p electron systems have been evaluated at different computational levels and compared with the results of electro-optical absorption measurements, based on the two state model. Calculations show that: (i) the dipole moments of such elongated systems depend significantly on conformation, a thorough conformational search is necessary for a meaningful comparison between theoretical and experimental results; (ii) DFT methods, in particular CAM-B3LYP and M05-2X, yield dipole moments which compare well with those obtained by post Hartree–Fock methods (MP2) and by EOA measurements; (iii) theoretical first order hyperpolarizabilities are largely underestimated, both by MP2 and DFT methods, possibly because of the failure of two state model used in electro-optical measurements.
| Titolo: | Molecular hyperpolarizabilities of push–pull chromophores: A comparison between theoretical and experimental results | |
| Autori: | ||
| Data di pubblicazione: | 2013 | |
| Rivista: | ||
| Abstract: | Electric dipole moments and static first order hyperpolarizabilities of two push–pull molecules with an extended p electron systems have been evaluated at different computational levels and compared with the results of electro-optical absorption measurements, based on the two state model. Calculations show that: (i) the dipole moments of such elongated systems depend significantly on conformation, a thorough conformational search is necessary for a meaningful comparison between theoretical and experimental results; (ii) DFT methods, in particular CAM-B3LYP and M05-2X, yield dipole moments which compare well with those obtained by post Hartree–Fock methods (MP2) and by EOA measurements; (iii) theoretical first order hyperpolarizabilities are largely underestimated, both by MP2 and DFT methods, possibly because of the failure of two state model used in electro-optical measurements. | |
| Handle: | http://hdl.handle.net/11386/3991457 | |
| Appare nelle tipologie: | 1.1.1 Articolo su rivista con DOI |
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