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Molecular structure, atomic charges, dipole moments, total energies, and vibrational frequencies of 4-(benzhydryloxy)phthalonitrile in the ground state have been calculated using density functional theory (DFT) calculations and compared with the experimental data. Calculated frequencies are in good agreement with the corresponding experimental data. To determine conformational flexibility, the molecular energy profile of the title compound was obtained by semi-empirical (RAM1) calculations with respect to the selected torsion angle, which was varied from -180° to +180° in steps of 10°. In addition, frontier molecular orbitals (FMOs) analysis and thermodynamic properties of the title compound were investigated using theoretical calculations. [ABSTRACT FROM AUTHOR]

A new compound (C19H20N4S) has been synthesized and characterized by 1H nuclear magnetic resonance (NMR), 13C NMR, infrared (IR) and ultraviolet (UV)-visible spectroscopy, elemental analysis, and single crystal X-ray diffraction. The compound crystallizes in the triclinic space group P-1. The crystal structure is stabilized by N-H...N intermolecular hydrogen bonding. The optimized molecular geometry, vibrational frequencies, atomic charge distribution, and total energies of the title compound in the ground state have been calculated by using an ab initio method. A density functional theory (B3LYP) method with basis sets 6-311 G (d, p) and 6-31 G (d, p) was used in the calculations. Calculated frequencies and geometrical parameters are in good agreement with the corresponding experimental data. UV-Vis absorption spectra of the compound have been ascribed to their corresponding molecular structure and electrons orbital transitions. In addition, molecular electrostatic potential and thermodynamic parameters of the title compound were determined by the theoretical methods. [ABSTRACT FROM AUTHOR]

Hexakis[2-methoxy-4-(2,3-dimethylphenylimino)phenylato]cyclotriphosphazene was prepared by the reaction of hexakis[2-methoxy-4-formylphenoxy]cyclotriphosphazene and 3,4-dimethylaniline. The structure of new cyclotriphosphazene derivative was determined by elemental analysis, IR, 1H NMR, 13C NMR spectra, thermal analysis, and X-ray diffraction. Supplemental materials are available for this article. Go to the publisher's online edition of Phosphorus, Sulfur, and Silicon and the Related Elements to view the free supplemental file. [ABSTRACT FROM AUTHOR]