Molecular structure and vibrational spectral investigation of charge transfer NLO crystal Naphthalene Picrate for THz application

Synthesis, crystal structure, spectroscopic characterization and optical properties of bis(4-acetylanilinium) tetrachlorocobalt (II)

“…This is due to the fact that the Co 2+ ion, being a d 9 configuration and single unpaired electron. On the other hand, the organic compounds with aromatic moieties that a strong donor acceptor intermolecular interaction, exhibit higher nonlinear optical properties [12][13][14].…”

Anisotropic Nonlinear Optical and Optical Limiting Studies of an Ethylenediamminium Picrate Crystal with Femtosecond Excitation

“…The energy value of HOMO is directly associated with the ionization potential (I=‐E HOMO ) which measures the ability to donate an electron to the LUMO. Correspondingly, the energy value of LUMO directly reflects the electron affinity (A=‐E LUMO ) which measures the ability for accepting an electron from the HOMO . The HOMO and LUMO orbitals were investigated for the title compound and a 3‐dimensional plot is depicted in Figure .…”

“…This is a preliminary level test that can throw light on the capability of a material to be used as NLO material, most importantly as optical limiter against intense laser pulses. In the presence of electric field, NLO properties such as dipole moment (μ α ), polarizability (α αβ ), first‐order hyperpolarizability (β) components were calculated for the title compound (Table ), using Taylor series expansion of the energy …”

“…From device point of view, the measurement of the third‐order NLO constants of EDAPA crystals in different plane of orientation was done for the possible realization of efficient optical limiters. For analysing the origin of NLO effect, quantum mechanical approach within a framework of the Density Functional Theory (DFT) was imposed to calculate the band structure . In recent years, theoretical estimation of NLO properties of complex organic molecules to establish the influence of individual moieties with aid of DFT calculation are under recent attraction.…”

“…For analysing the origin of NLO effect, quantum mechanical approach within a framework of the Density Functional Theory (DFT) was imposed to calculate the band structure. [16][17][18] In recent years, theoretical estimation of NLO properties of complex organic molecules to establish the influence of individual moieties with aid of DFT calculation are under recent attraction. Various molecular structural parameters, molecular electrostatic potential map, charge transfer interaction and NLO property of various molecules were analysed by DFT method and using Natural bond orbital analysis.…”