Vibrational spectra and structural studies of nonlinear optical crystal ammonium D, L‐tartrate: a density functional theoretical approach

Abstract

Single crystals of ammonium D, L-tartrate, a potential nonlinear optical (NLO) material of interest, were grown by the slow evaporation technique. The crystal structure was determined by single-crystal X-ray diffraction. Fourier transform infrared and Raman spectra of the crystallized molecule were recorded and analyzed. The geometry, intermolecular hydrogen bonding, first hyperpolarizability and harmonic vibrational wavenumbers were calculated with the help of B3LYP density functional theory method. The red shift of hydroxyl and NH 4 + stretching wavenumbers indicate the formation of inter-and intramolecular hydrogen bonding. Simultaneous activation of CH stretching wavenumbers shows the presence of intramolecular charge transfer in the molecule. Natural bond orbital analysis was carried out to demonstrate the various inter-and intramolecular interactions that are responsible for the stabilization of this molecule, leading to high NLO activity.

Fluorescent difluoroboron-curcumin analogs: An investigation of the electronic structures and photophysical properties

“…The static second-order polarizability or first hyperpolarizability (b) and its related properties for molecules BF2-Cur(OTs), BF2-Cur(OTs) 2 , BF2-Curcumin and BF2-Cur(OMe) 2 were calculated on the basis of the finite-field approach [51]. In the presence of an applied field, the energy of the system is a function of the electric field, and the hyperpolarizability is a third rank tensor that can be described by a 3 Â 3 Â 3 matrix.…”

“…To understand the electronic transitions occurring in the molecule, isodensity plots of the molecular frontier orbitals were generated with GaussView 5.0. The static second-order polarizability or first hyperpolarizability (b) and its related properties for molecules BF2-Cur(OTs), BF2-Cur(OTs) 2 , BF2-Curcumin and BF2-Cur(OMe) 2 were calculated on the basis of the finite-field approach [51].…”

NLO crystals of bis[1-(diaminomethylene)thiouron-1-ium] tartate(2−) hemihydrate and deuterated [1-(diaminomethylene)thiouron-1-ium] tartate(−)

“…In addition, the spectra are compared with the spectra of 1-(diaminomethylene)thiourea [15] and of tartaric acid [34][35][36] as well as of tartate(2À) and tartate(À) salts [37][38][39][40][41][42]. The title compounds have several functional and skeletal groups such as three NH 2 (or ND 2 ) C@S, CANAC, NACAN and NACAS groups in the cation and COO À , (COOD), OH or OD, CAC, CACAC and CAH in the anion.…”

A Combined Experiment and Computation Study of the Fused Polycyclic Benzimidazole Derivatives

“…Density functional theory (DFT) was used to calculate the second-order NLO properties of the polycyclic benzimidazole D-A chromophores. The static first hyperpolarizability (β o ) and its related properties for the compounds were calculated using B3LYP/6-31+G(d) on the basis of the finite field approach [51]. The computed first hyperpolarizability (β o ) values were found to be ranging from 95.15, 107.76, 70.08, 67.16×10 −31 e.s.u.…”