Related Experiment Video
Updated: May 7, 2026
Iridium(III) Luminescent Probe for Detection of the Malarial Protein Biomarker Histidine Rich Protein-II
Published on: July 7, 2015
Structure and spectral properties of L-histidinium dipicrate dihydrate
M Sethuram1, M Dhandapani, M Sethu Raman
1Post Graduate and Research Department of Chemistry, Sri Ramakrishna Mission Vidyalaya College of Arts and Science, Coimbatore 641 020, Tamil Nadu, India.
Abstract:
Non-linear optical active L-histidinium dipicrate dihydrate (LHDD) single crystals were grown by slow evaporation method. The Fourier transform FT-IR, FT-Raman, (1)H and (13)C NMR spectra of the crystal have been recorded and analysed. The spectral analyses confirm the formation of the compound and the stoichiometry. The geometry and spectral characteristics were examined using the density functional theory (DFT) method, B3LYP with 6-31G(d,p) basis set. The first-order hyperpolarisability, energies of frontier molecular orbitals and the Mulliken population analysis were also calculated. The HOMO-LUMO energy gap value 2.73 eV indicates the charge transfer from picrate to histidinium through the hydrogen bond. The second-order NLO properties of the molecule are studied by Kurtz-Perry powder technique. SHG efficiency of the compound is nearly 2.5 times greater than KDP. Theoretical calculations indicate hyperpolarisability of LHDD is 39 times greater than urea. The results show that the title molecule can be used for opto-electronic applications.
More Related Videos
07:24Hyperspectral Imaging as a Tool to Study Optical Anisotropy in Lanthanide-Based Molecular Single Crystals
Published on: April 14, 2020
08:54Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
Published on: January 25, 2020
Related Concept Videos
01:19Structure of Amines
00:48¹H NMR of Labile Protons: Deuterium (²H) Substitution
02:58Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
03:02Colors and Magnetism
When atoms or molecules absorb light at the proper frequency, their electrons are excited to higher-energy orbitals. For many main group atoms and molecules, the absorbed photons are in the ultraviolet range of the electromagnetic spectrum, which cannot be detected by the human eye. For coordination compounds, the energy difference between the d orbitals often allows photons in the visible range to be absorbed and emitted, which is seen as colors by the human eye.
02:42Valence Bond Theory
02:46Crystal Field Theory - Tetrahedral and Square Planar Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...