The molecular modeling of N-(2-hydroxybenzylidene) acetohydrazide (HBAH) was carried
out using B3LYP, CAMB3LYP and PBE1PBE levels of density functional theory (DFT). The …

A novel polymeric complex of Cu (II) ion,[Cu (tfpc) 2] n [tfpc: 4-(Trifluoromethyl) pyridine-2-
carboxylate] has been prepared and characterized spectroscopically (by FT-IR) and …

Theoretical study of the electronic structure, and nonlinear optical properties (NLO) analysis
of 12-crown-4 were done using Density Functional Theory (DFT) evaluations at the B3LYP/6 …

The static dielectric properties of the homologous series of liquid cyclic ethers, 12-crown-4,
15-crown-5, and 18-crown-6, were analyzed with the use of the electric modulus spectra. In …

The optimized molecular geometry and vibrational frequencies of 1′, 3′-Dihydrospiro
[cyclohexane-1, 2′-[2H] imidazo [4, 5-b] pyridine] were calculated using Hartree Fock (HF) …

The vibrational spectrum of 4-(Trifluoromethyl) pyridine-2-carboxylic acid was recorded
using Fourier transform infrared spectrometer in the range 4000–400 cm− 1. The optimized …

It was found that the alternation of the melting points of 3n-crown-n retains its amplitude
within a large range of the number of oxygen atoms (n= 4–8) in the crown's ring. This …

The molecular structure of 1-(5-bromothiophen-2-yl)-3-(4-nitrophenyl) prop-2-en-1-one with
C_13H_8BrNO_3S empirical formula was simulated using B3LYP and CAM-B3LYP levels …

The molecular modeling of 4-(Boc-amino) pyridine was carried out using B3LYP,
CAMB3LYP and PBE1PBE levels of density functional theory (DFT). The vibrational …

Theoretical study of the electronic structure, NonLinear Optical (NLO) properties, and natural
bonding orbital (NBO) analysis of 18-crown-6were investigated using Density Functional …