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• W2085271196 endingPage "9645" @default.
• W2085271196 startingPage "9637" @default.
• W2085271196 abstract "In this work, we report an ab initio investigation of second-order nonlinear optical (NLO) properties and absorption electronic spectra of push−pull transition metal chromophores of the formula [M(CO)5L] (M = Cr, W; L = pyridine (Py), 4-formyl-pyridine (PyCHO), pyrazine (Pyz), trans-1,2-bis(4-pyridyl)ethylene (BPE)). Pyz and BPE are considered either with one nitrogen atom free or interacting with the strong acceptor BF3. All of the molecular properties have been calculated using two different and methodologically independent approaches: the time dependent and coupled perturbed density functional theories (TDDFT and CPDFT) and the sum-over-states (SOS) approach, where the excited states are obtained via the single configuration interaction (SCI) ab initio method. DFT results are in acceptable agreement with the experimental energy values of electronic transitions (with the exception of chromophores with the large π-delocalization, like BPE); SCI calculations overestimate excitation energies and produce an inversion in the order of dM → π*L and dM → π*CO transitions. The SCI−SOS approach gives first-order hyperpolarizabilities, basically in agreement as trend and values with the experiments and seems to be a tool generally suitable for the evaluation of these properties also for transition metal complexes. On the other hand, the first-order hyperpolarizabilities computed using the CPDFT approach are consistently overestimated in comparison with the experimental results, especially in the case of a ligand with large π-delocalization. We also show that the “two-level” approximation taking into account only the lowest energy charge transfer excitation (e.g., dM → π*L) is not applicable to chromophores with the extended π-delocalized ligand (BPE) coordinated to a transition metal, due to significant contributions originating from intraligand πL → π*L transitions. This study reports a detailed analysis and comparison of electronic NLO effects of transition metal complexes computed with DFT and ab initio SCI−SOS methodology." @default.
• W2085271196 created "2016-06-24" @default.
• W2085271196 creator A5006070985 @default.
• W2085271196 creator A5008876540 @default.
• W2085271196 creator A5051881392 @default.
• W2085271196 date "2005-10-01" @default.
• W2085271196 modified "2023-10-17" @default.
• W2085271196 title "Tailoring Transition Metal Complexes for Nonlinear Optics Applications. 2. A Theoretical Investigation of the Second-Order Nonlinear Optical Properties of M(CO)₅L Complexes (M = Cr, W; L = Py, PyCHO, Pyz, PyzBF₃, BPE, BPEBF₃)" @default.
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• W2085271196 doi "https://doi.org/10.1021/jp052569y" @default.
• W2085271196 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16866417" @default.
• W2085271196 hasPublicationYear "2005" @default.
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