0000000000160998
AUTHOR
D. Sajan
Structural and electronic contributions to hyperpolarizability in methyl p-hydroxy benzoate
Abstract The single crystals of methyl p-hydroxy benzoate (MPHB) are grown from methanol solution by a low temperature solution growth technique. The SHG efficiency is tested using Q-switched Nd:YAG laser of wavelength λ at 1064 nm, which is approximately 1.2 times that of urea. Vibrational spectral analysis using NIR-FT Raman and FT-IR spectra is carried out to understand the structural and electronic contributions to hyperpolarizability in MPHB. The DFT computations are also performed at B3LYP/6-311G(d,p) level to derive equilibrium geometry, vibrational wavenumbers and intensities. The results of ab initio calculations at HF/6-311G(d,p) level show that the vibrational contribution for th…
Vibrational spectral studies of methyl 3-(4-methoxyphenyl)prop-2-enoate, a new organic non-linear optic crystal
Single crystals of methyl 3-(4-methoxyphenyl)prop-2-enoate were grown by the slow evaporation technique and vibrational spectral analysis was carried out using near-IR Fourier transform Raman and Fourier transform IR spectroscopy. Ab initio quantum computations were also performed at the HF/6–311G (d,p) level to derive the equilibrium geometry, vibrational wavenumbers and intensities and first hyperpolarizability. The large NLO efficiency predicted for the first time in this new class of compounds was confirmed by powder efficiency experiments. Hartree–Fock calculations reveal that the endocyclic angle at the junction of the propeonate group and the phenyl ring is decreased from 120° by 2.5…
Intramolecular charge delocalization and nonlinear optical properties of Methyl 3-(4-methoxy phenyl) prop-2-enoate from vibrational spectra
The density functional computations of MMP are performed at B3LYP/6-31G (d,p) level to derive equilibrium geometry, vibrational wavenumbers and intensities, and first hyperpolarizability. Large NLO efficiency predicted for the first time in this new class of compounds has been confirmed by powder efficiency experiments. DFT calculation reveals that endocyclic angle at the junction of the propenoate group and the phenyl ring is decreased from 120° by 2.5°, whereas two neighbouring angles around the ring are increased by 2.1° and 1.2° respectively, associated with intramolecular charge transfer interaction. The vibrational spectra confirm the charge transfer interaction between -COOCH3 group…