In the present work the optimized molecular geometry and harmonic vibrational frequencies of chalcone derivative were calculated by DFT/B3LYP method with 6–31G (d,p) basis set. The vibrational assignments were performed ...

The 4, 4 dimethyl amino cyano biphenyl crystal (DMACB) is characterized by its nonlinear activity. The intra molecular charge transfer of this molecule results mainly from the electronic transmission of the electro-acceptor ...

Density functional theory (DFT) calculations have been performed to obtain optimized geometries, vibrational wavenumbers, highest occupied molecular orbital (HOMO)– lowest unoccupied molecular orbital (LUMO) energies, ...

We report here the synthesis of the Z-3N(2-ethoxyphenyl)-2-N′(2-ethoxyphenyl)-imino-thiazolidin-4-one compound. The crystal structure is determined by X-ray diffraction. The compound crystallizes in the monoclinic system ...

In the title compound, C18H20N4O3S, the 1,2,4-triazole ring is twisted with respect to the mean plane of quinoline moiety at 65.24 (4)°. In the crystal, molecules are linked by weak C—H⋯O and C—H⋯N hydrogen bonds, forming ...

In this work we present a comparative structural study of the 4-methyl-N-[(5-nitrothiophen-2-ylmethylidene)] aniline molecule using X-ray diffraction and theoretical ab initio methods. The title compound is considered as ...

At room temperature, the m-Nitrophenol (m-NPH) appears in two polymorphic structures: orthorhombic and monoclinic forms. In the present work, we shall focus on the monoclinic form of this compound which has a centrosymmetric ...

In this work, the vibrational spectral analysis is carried out by using FTIR spectroscopy in the range 4000–400 cm−1(Z)-5-(4-nitrobenzyliden)-3-N(2-ethoxyphenyl)-2-thioxo-thiazolidin-4-one (ARNO) molecule. Theoretical ...

In a recent work we have reported an investigation of the applicability of ground state electron density inferred from X-ray diffraction to the determination of the linear polarizability of an ‘in situ’ conjugated molecule ...

The purpose of this paper is to introduce several generalizations of the notion of similarity between closed operators on a Hilbert space, in particular, the notion of quasi-similarity and mutually quasi-similarity. ...