Synthesis, Crystal Structure and Vibrational Spectral Analysis of Guanidinium Hydrogen L-aspartate Single Crystal

Abstract

To cite this article: Thangaraj, U. D. et al. (2017). Synthesis, crystal structure and vibrational spectral analysis of guanidinium hydrogen L-aspartate single crystal. J. Phys. Sci., 28(1), 27-47, https://doi.org/10.21315/jps2017.28.1.3To link to this article: https://doi.org/10.21315/jps2017.28.1.3 ABSTRACT: Single crystals of guanidinium hydrogen L-aspartate (GULAS), a salt of guanidine derivative, have been grown by slow-cooling method and characterised by infrared (IR) spectroscopy, powder and single-crystal x-ray powder diffraction (XRD). From the vibrational spectral analysis, the spectral band assignment is carried out to identify the various functional groups in GULAS.After arriving at the equilibrium geometry, the analysis of intramolecular charge transfer interactions using natural bond orbital (NBO) method, first order hyperpolarisability, molecular electrostatic potential and frontier molecular orbitals have been carried out using density functional theory. The second-order NLO response is also studied using Kurtz and Perry powder method.

Design and characterization of Squalene-Gusperimus nanoparticles for modulation of innate immunity

“…The FTIR spectrum of Sq-Gus bioconjugate (Figure 2B) clearly presents the bands associated with its functional groups: at 3447 cm -1 the O-H stretching band; between 3050 cm -1 and 2830 cm -1 the C-H alkene and alkane stretching bands, respectively; and between 1600 cm -1 and 1750 cm -1 the bands associated with the presence of the carbonyl bonds of the secondary amide groups of this molecule (Silverstein et al, 2005). The bands between 2400 cm -1 and 2800 cm -1 are associated with the presence of the guanidine group of gusperimus moiety, which exhibits in this regions stretching vibrations corresponding to C-N, C=N, and N-H bonds, as it happens in molecules that contain the guanidine group such as arginine (Ebrahiminezhad et al, 2012) and the guanidine-derived salt GULAS (Thangaraj et al, 2017).…”

Theoretical Study for Chemical Reactivity Descriptors of Tetrathiafulvalene in gas phase and solvent phases based on Density Functional Theory

“…dealt with the structure and FMOs gap of Tetrathiafulvalene (TTF) as organic superconductors [8] . In the recent years, the Density Functional Theory (DFT), has been the most common quantum chemical method used for calculating different molecular properties such as physical, chemical and biological systems [9,10] . Chemical descriptors were described by DFT for studying and forecasting reactivity indices and selectivity [11][12][13][14][15][16][17][18] .…”