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In this research, a joint theoretical and experimental investigation was performed on the structural and spectral data (FT‐IR, Laser‐Raman, NMR, and UV–vis) of N,N‐dimethyl‐2‐[(1E)‐({[(methylsulfanyl)methanethioyl]amino}imino)methyl]aniline molecule. The theoretical electronic structure analyses were fulfilled by the density functional theory at the B3LYP level with the 6‐311++G(d,p) basis set in the gas phase of the isolated compound at the ground state. The vibrational works were analyzed in terms of potential energy distribution analysis to make the assignments of fundamental vibrational frequencies and the assigned modes of the title compound were compared with the reported experimental vibrational data. Later, Hirshfeld surface analysis over crystalline structure of the title compound was made to define the possible inter‐molecular interactions. In addition, the HOMO (highest occupied molecular orbital), LUMO (lowest unoccupied molecular orbital), UV–vis, and molecular electrostatic potential analyses were done. The molecular docking investigation was done in order to analyze the presence of interactions between the title ligand compound and the receptor protein 2VN0. [ABSTRACT FROM AUTHOR]

Structural, vibrational, magnetic and electronic properties of N-phenylpropanamide were analyzed experimentally and theoretically. The molecular geometry optimization parameters, vibrational wavenumbers, proton and carbon NMR chemical shifts, frontier molecular orbitals and UV-Vis. wavelengths were computed with DFT/B3LYP method at the 6-311+G(d,p) basis set to compare the experimental data obtained from the literature. Calculated harmonic vibrational wavenumber assignments were obtained from the potential energy distribution (PED) analysis. Considering that the N-H...O intermolecular hydrogen bond interaction in crystal packing of Nphenylpropanamide may exist, molecular structure parameters and vibration frequencies of these groups in this interaction were investigated. UV-Vis. electronic absorption parameters, HOMO-LUMO analyses and molecular electrostatic potential (MEP) surface of N-phenylpropanamide were studied to explicate electronic transitions, intramolecular charge transfer and interaction sites in the molecule. [ABSTRACT FROM AUTHOR]

The title Schiff base compound, C(18)H(14)N(2)O(3), has an inter-mediate state between NH and OH tautomers. The mol-ecular structure is stabilized by an O-H⋯N hydrogen bond. The dihedral angle between the naphthalene ring system and the benzene ring is 37.44 (5)°.

The title compound, C(14)H(9)F(4)NO(2), is a Schiff base which adopts the phenol-imine tautomeric form in the solid state. The H atom is located on the hydr-oxy O atom rather than on the N atom. This H atom is involved in a strong intra-molecular O-H⋯N hydrogen bond. The mol-ecule is almost planar, the angle between the benzene rings being 2.14 (13)°.

The title compound, C(14)H(9)ClF(3)NO(2), crystallizes in a phenol-imine tautomeric form, with a strong intra-molecular O-H⋯N hydrogen bond. The dihedral angle between the two benzene rings is 47.62 (9)°. In the crystal, mol-ecules are linked into chains along the c axis by C-H⋯O hydrogen bonds, and weak C-H⋯π inter-actions involving both benzene rings are also observed.

The mol-ecule of the title compound, C(13)H(17)N(3)O(4), exists as a zwitterion, with the H atom of the phenol group being transferred to the imine N atom. The C=O, C(Ar)-C(Ar) and C-N bond lengths are in agreement with the oxocyclo-hexa-dienide-iminium zwitterionic form. A strong intra-molecular N(+)-H⋯O hydrogen bond generates an S(6) ring motif. The morpholine ring adopts a chair conformation. In the crystal, mol-ecules are linked into centrosymmetric dimers by inter-molecular N-H⋯O hydrogen bonds. In addition, C-H⋯O hydrogen bonds and very weak C-H⋯π inter-actions are observed.

X-ray analysis reveals that the title Schiff base compound, C(17)H(19)NO(3), possesses both OH and NH tautomeric character in its mol-ecular structure. The occupancies of the enol and keto tautomers are 0.62 (3) and 0.38 (3), respectively. The presence of the minor keto form could not be confirmed from the IR spectrum. The mol-ecule is approximately planar, the dihedral angle between the planes of the two aromatic rings being 6.97 (8)°. The mol-ecular structure of the major component is stabilized by an intra-molecular O-H⋯N hydrogen bond, which generates an S(6) ring motif (N-H⋯O hydrogen bond in the minor component).