Studies on the Synthesis, Growth, Crystal Structure, and Nonlinear Optical Properties of a Novel Nonlinear Optical Crystal: l-Argininium-4-nitro Phenolate Monohydrate (LARP)

Abstract

This report presents the synthesis, growth, crystal structure determination, and hyperpolarizability studies of l-argininium-4-nitro phenolate monohydrate (LARP) single crystals for the first time in the literature. Density functional theory at the B3LYP/HF6-31G (d,p) level has been used to compute the first-order hyperpolarizabilty of LARP. The second harmonic generation efficiency of the title compound is very high. Planar molecular structure and better conditions for electron conjugation and charge transfer result in larger values of β for this title crystal.

Single crystal growth, crystal structure and characterization of a novel crystal: l-arginine 4-nitrophenolate 4-nitrophenol dehydrate (LAPP)

“…As hyperpolarizability is hard to measure directly, computational calculation is an alternate choice. The nonlinear response of an isolated molecule in an electric field E i (o) can be represented as a Taylor expansion of the total dipole moment m t induced by the field [10]:…”

“…Using the x, y, z components, permanent dipole moment m 0 can be calculated by the following equation [10]:…”

“…4-nitrophenol totally matches this criterion with its electron donor substituent ''-OH'' and electron acceptor substituents ''-NO 2 '' -OH, -NO 2 and phenyl group form a conjugated molecular configuration. In 2008 L-argininium-4-nitrophenolate monohydrate crystal (LARP) was reported, which has a high second order nonlinear coefficient [10].…”

Crystal growth and characterization of dibromo bis(triphenylphosphine oxide) cadmium (II)

“…Hydrogen bonding originates from the hydrogen donor (A-H) and a region of high electron density acceptor atom (B), leading to the variation of HyB distance from the van der Walls radii of the isolated H and B atoms. The profound influence of hydrogen bonding will be different depending on whether the hydrogen bonding is intramolecular or intermolecular and in the latter case on the specific extent and mode of interaction [19]. Identification of compounds is an important task and is very much accomplished by technique like NMR analysis [20].…”

Growth and characterization of a nonlinear optical crystal: l-histidine trifluoroacetate

“…The donor and acceptor groups provide the ground-state charge asymmetry of the molecule, which is required for second order nonlinearity. Due to the bulk NLO properties are dependent on the first-order hyperpolarizabilities of molecules the NLO properties of molecules and their hyperpolarizabilities have become an important area of extensive research [13][14][15][16][17][18]. L-histidine has been extensively studied because of the ability of its imidazole moiety to act as a proton donor, a proton acceptor, and a nucleophilic agent [19], which has led to the synthesis and growth of several new salts of L-histidine, especially with respect to their NLO properties.…”