Experimental and DFT studies of ethyl N′-3-(1H-imidazol-1-yl) propylcarbamoyl benzohydrazonate monohydrate

Abstract

The Imidazole compound, Ethyl N 0 -3-(1H-imidazol-1-yl) propylcarbamoyl benzohydrazonate monohydrate, has been synthesized and characterized by IR, NMR, electronic spectroscopy, and X-ray single-crystal determination. Molecular geometry from X-ray experiment of the title compound in the ground state has been compared using the density functional method (B3LYP) with 6-31G?(d) basis set. To determine conformational flexibility, molecular energy profile of the title compound was obtained by DFT calculations with respect to two selected degrees of torsional freedom, which were varied from -180°to ?180°in steps of 10°. Besides, molecular electrostatic potential (MEP), natural bond orbitals (NBO), frontier molecular orbitals (FMO), and thermodynamic properties were performed at B3LYP/6-31G?(d) level of theory.

Experimental and DFT Studies on Poly[di-μ3-acesulfamato-O,O:O′;O′:O,O-di-μ-acesulfamato-O,O; N-di-μ-aqua-dicalcium(II)] Complex

“…The theoretical value for this angle is -67.0527°and the error between experimental and theoretical value is 25.5927°. The theoretical value (Table 6) found for the O3-C1-C2-C4 angle is close to the experimental value with deviations larger than in the literature [41,42].…”

“…When an intra-or intermolecular interaction takes place, the electrostatic potential of the negative atom becomes less negative and the positive region on the other atom becomes less positive [41][42][43][44]. We used the values of MEP that correspond to the surface as determined from points with electronic density, q = 0.0004 au.…”

Effect of synthesis conditions on the structural and catalytic properties of hierarchically structured ZSM-5 zeolites

“…Molecular electrostatic potential (MEP) is related to the electronic density and is a very useful tool in understanding the sites for electrophilic attack and nucleophilic reactions. 44 To the predict reactive sites for nucleophilic attack for the title surfactant, MEP was calculated based on optimized geometry (Fig. 7a).…”