The molecular vibrations of 1-Naphtol were investigated in polycrystalline sample, at room temperature, by FTIR and FT-Raman spectroscopy. In parallel, ab initio and various density functional (DFT) methods were used to determine the geometrical, energetic and vibrational characteristics of 1-Naphtol . On the basis of B3LYP/6-31G* and B3LYP/6-311+G** methods and basis set combinations, a normal...

The static and dynamic first hyperpolarizabilities for a series of substituted metallabenzene-based nonlinear optical (NLO) chromophores were determined by time-dependent density functional theory (TDDFT). The electronic excitation contributions to the first hyperpolarizability are rationalized in terms of the two-level model. The effects on the hyperpolarizabilities of (a) the metal center (Os...

How to achieve maximum nonlinear optical (NLO) properties from the molecular to the macro block is very crucial to the development of nonlinear optical materials, which is the impetus of the present work. Buckybowls present large first hyperpolarizability ascribed to noncentrosymmetric charge distribution due to the curved shape of the system. The role of their packing pattern in maximizing the...

Hyper-Rayleigh light scattering measurements at incident wavelengths of 1064 and 1319 nm are reported for several organic nonlinear optical chromophores in solution with approximately 5%– 10% uncertainty in the relative first hyperpolarizabilities. The measured chromophores include representatives from C1 , Cs , C2V, and D3 molecular point groups and include both neutral and ionic compounds. Th...

This paper presents the results of a pioneering exploration of the physical origins of vibrational contributions to the interaction-induced electric properties of molecular complexes. In order to analyze the excess nuclear relaxation (hyper)polarizabilities, a new scheme was proposed which relies on the computationally efficient Bishop-Hasan-Kirtman method for determining the nuclear relaxation...