期刊
JOURNAL OF MOLECULAR MODELING
卷 16, 期 4, 页码 659-668出版社
SPRINGER
DOI: 10.1007/s00894-009-0623-x
关键词
Photoswitching; Density functional theory; CAM-B3LYP functional; Azobenzenes; Stilbenes; Electronic excited states
类别
资金
- Poznan Supercomputing and Networking Center (PCSS)
- ACK CYFRONET AGH
A theoretical analysis of the linear and nonlinear optical properties of six push-pull pi-conjugated molecules with stilbene, azobenzene and benzilideneaniline as a backbone is presented. The photophysical properties of the investigated systems were determined by using response functions combined with density functional theory (DFT). Several different exchange-correlation potentials were applied in order to determine parameters describing the one-and two-photon spectra of the studied molecules. In particular, the recently proposed Coulomb-attenuated model (CAM-B3LYP) was used to describe charge-transfer (CT) excited states. In order to compare theoretical predictions with available experimental data, calculations with inclusion of solvent effects were performed. The BLYP and the CAM-B3LYP functionals were found to yield values of two-photon absorption (TPA) probabilities closer to experimental values than the B3LYP functional or the HF wavefunction. Moreover, molecular static hyperpolarisabilities were determined using both DFT and second-order Moller-Plesset perturbation (MP2) theory. Likewise, the CAM-B3LYP functional was found to outperform other applied exchange-correlation potentials in determining first hyperpolarisability (beta). Moreover, it was confirmed on a purely theoretical basis that the presence of a -C=C- bridge between the phenyl rings leads to a much larger nonlinear optical response in comparison with a -N=N- bridge.
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