Charge transfer interactions and nonlinear optical properties of push–pull chromophore benzaldehyde phenylhydrazone: A vibrational approach

Quinoline derivatives as possible lead compounds for anti-malarial drugs: Spectroscopic, DFT and MD study

Synthesis and spectroscopic study of three new oxadiazole derivatives with detailed computational evaluation of their reactivity and pharmaceutical potential

The current study is focused on the donor–bridge–acceptor (D–π–A) type of novel organic charge transport and non-linear optical material, 1-(4-bromophenyl)-3-(2,4,5-trimethoxyphenyl) prop-2-en-1-one (2,4,5-TMBC) to spotlight its various important properties through experimental and quantum chemical approaches. The compound 2,4,5-TMBC was synthesized via a Claisen–Schmidt condensation reaction and its single crystal was grown by a slow evaporation solution growth technique. FT-IR and FT-Raman spectra of 2,4,5-TMBC were obtained and investigated. The molecular geometry of 2,4,5-TMBC was optimized by HF, B3LYP, CAM-B3LYP, wb97xd and LC-BLYP methods using the 6-31G* basis set. The calculated geometrical parameters and vibrational spectra are in good agreement with the experimental results. Time dependent density functional theory (TD-DFT) has been applied to investigate the optical properties of the title compound. The absorption wavelength calculated at the TD-B3LYP/6-31G* level of theory in the gas phase was in good agreement with the experimental value (∼400 nm) when compared with other methods. The HOMO–LUMO energy gap was calculated at all the applied levels of theory. The total dipole moment, polarizability, anisotropy of polarizability and static first and total hyperpolarizability values of 2,4,5-TMBC were calculated at different levels of theory. The dipole moment and first hyperpolarizability values are found to be many folds (2 and 56 times calculated at B3LYP) higher than urea. It is also expected that 2,4,5-TMBC would be electron transport material due to its smaller electron reorganization energy value. The study of non-linear optical (NLO) properties shows that 2,4,5-TMBC would be an outstanding candidate for NLO device applications.

An investigation on the key features of a D–π–A type novel chalcone derivative for opto-electronic applications

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Vibrational spectroscopic (FT-IR, FT-Raman, ^{1}H NMR and UV) investigations and computational study of 5-nitro-2-(4-nitrobenzyl) benzoxazole

We present the results of ab initio calculations on the first-, second-, and third-order molecular polarizabilities of urea. An efficacious general finite field perturbation approach, previously applied in the case of paranitroaniline, is extended to the evaluation of axial and nonaxial components of the nonlinear responses. The validity of our numerical procedure is examined at the Hartree–Fock level of theory by comparison with analytical derivative results. The impact of electron correlation is analyzed, by calculating the optical nonlinearities at the Moller-Plesset perturbation theory level. The second-order Moller-Plesset electron correlation correction is shown: (i) to enhance the third-order polarizability y by almost a factor of 2 and (ii) to include the major correlation effects as consideration of the fourth-order correction further improves the y components by less than 20%. We also discuss the frequency-dependence of the nonlinear optical properties of urea by presenting calculations of the dynamic components at the noncorrelated level of theory for different optical processes. © 1995 John Wiley & Sons, Inc.

Ab initio study of the nonlinear optical properties of urea: Electron correlation and dispersion effects

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Ab initio study of the nonlinear optical properties of urea: Electron correlation and dispersion effects