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Synthesis, crystal structure, HF and DFT calculations of 1-(2-chlorobenzyl)-N-(1-(2-chlorobenzyl)-4,5-dihydro-1H-imidazol-2-yl)-1H-benzimidazol-2-amine

The titled compound (1), has been synthesized and characterized by IR and 1H-NMR spectroscopy, and single crystal X-ray diffraction. The compound crystallizes in the triclinic space group P-1. The crystal structure is stabilized by C-H…π and aromatic π-π interactions. There are also intramolecular N-H…N and C-H…N hydrogen bonds in the molecule. The use of quantum chemical calculations to characterise and optimise the choice of material is illustrated by ab initio treatments. Vibrational frequencies and LUMO-HOMO energy difference of 1 have also been investigated by Density functional theory (DFT) and Hartree-Fock (HF) calculations. Calculated frequencies are in good agreement with the corresponding experimental data.

X-Ray Diffraction and Theoretical Approach to the Molecular Structure of (E)-2-(2-(1,3-dioxoisoindolin-2-yl)-1-(3-phenyl-3-methylcyclobutyl)ethylidene) hydrazine carboxamide

The title molecule (I), (E)-2-(2-(1,3-dioxoisoindolin-2-yl)-1-(3-phenyl-3-methylcyclobutyl) ethylidene) hydrazine carboxamide (C22H22N4O3), was synthesized and characterized by IR spectroscopy and single-cyrstal X-ray diffraction. The compound cyrstallizes in the triclinic space group P−1. In addition, the molecular geometry, vibrational frequencies and frontier molecular orbitals analysis of the title compound in the ground state have been calculated by using the HF/6-31G(d) and B3LYP/6-31G(d) methods. Molecular electrostatic potential of the compound was also performed by the theoretical method.Graphical AbstractThe compound (E)-2-(2-(1,3-dioxoisoindolin-2-yl)-1-(3-phenyl-3-methylcyclobutyl) ethylidene) hydrazine carboxamide (C22H22N4O3), was characterized by IR spectroscopy, single-cyrstal X-ray diffraction and results compared with quantum chemical calculations.

Bis[N-(isonitrosoacetophenone)-N′-benzoylhydrazonato-k3O,N,N′]nickel(II) dimethylformamide disolvate hemihydrate: Synthesis, crystal structure, and spectroscopic and electronic properties

In the title complex, [Ni(C30H24N6O4)]2 · 4C3H7NO · H2O (I), the Ni(II) atoms are six-coordinated by two N atoms and one O atom of each of the two tridendate benzoylhydrazone ligands, leading to a distorted octahedral geometry. In the environment of Ni(II) atoms, the equatorial planes are approximately perpendicular. The structure is stabilized by O-H...O, O-H...N, and C-H...O intra- and intermolecular hydrogen bonding, resulting in the formation of infinite chains running along the x axis of the triclinic cell. The structure of the compound was characterized by IR and UV spectra, elemental analyses, and X-ray diffraction techniques.

Preparation and Characterization of Hexakis[2-methoxy-4-(2,3-dimethylphenylimino)phenylato]cyclotriphosphazene

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 publishers online edition of Phosphorus, Sulfur, and Silicon and the Related Elements to view the free supplemental file.

Molecular and Crystal Structure, Spectroscopic Properties of N-[4-(3-Methyl-3-Phenyl-Cyclobutyl)-Thiazol-2-yl]-N′-(1H-Pyrrol-2-Ylmethylene)-Hydrazine by Experimental Method and Quantum Chemical Calculation

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.

3‐[(2,4‐Di­nitro­phenyl)­hydrazono]­butan‐2‐one oxime

# 2004 International Union of Crystallography Printed in Great Britain ± all rights reserved The title compound, C10H11N5O5, contains of dinitrophenyl, monooxime and hydrazone groups. The molecules are linked through OÐH N and CÐH O hydrogen bonds. There are also ± interactions and intramolecular hydrogen bonds. All these hydrogen bonds are highly effective in forming dimeric chains, thereby stabilizing the crystal structure. The monooxime and hydrazone groups both have an E con®guration.

(Benzo­furan-2-yl)(3-methyl-3-phenyl­cyclo­butyl)­methanone

The structure of the title compound, C20H18O2, consists of a dimeric arrangement of benzofuran molecules around an inversion centre, linked via C-H...O hydrogen bonds. There are also C-H...pi ring interactions. All these interactions result in the formation of infinite chains parallel to the [100] axis. The cyclobutane ring is puckered, with a dihedral angle of 29.03 (13) degrees between the two three-atom planes.

Structure and DFT calculations of 2-{[3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-hydrazonomethyl}-phenol

The title compound 2-{[3-Methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-hydrazonomethyl}-phenol (C21H21N3S1O1) crystallizes in the P-1 triclinic space group with a = 5.8880(4) Å, b = 9.5618(5) Å, c = 17.0484(10) Å, α = 80.214(5)°, β = 80.532(5)°, γ = 80.116(5)°. In addition to molecular geometry and packing from X-ray experiment, we have also calculated the molecular geometry and vibrational frequencies of the title compound in the ground state using density functional theory DFT (B3LYP) with the 6–31G(d,p) basis set. Apart from this, the structure of the title compound is characterized by 1H NMR, 13C NMR, IR and UV-vis. Spectra, and the experimental emission energies are compared with the HOMO-LUMO energy gaps calculated by the DFT method.

Ammonium O,O-dicyclohexyl phosphorodithioate

The structure of the title compound, NH4+.C12H22O2PS2-, consists of a polymeric arrangement of ammonium cations and O,O-dicyclohexyl phosphorodithioate anions linked through N-H...O and N-H...S hydrogen bonds. These interactions result in the formation of (100) sheets.

Experimental (X-ray, FT-IR, and UV-Vis Spectroscopy) and Theoretical Methods (DFT Study) of N'-(Dipyridin-2-ylmethylene)-4-methylbenzenesulfonohydrazide

A new hydrazone derivative was synthesized and characterized by IR, UV-Vis spectroscopy, elemental analysis and single-crystal X-ray diffraction. The compound was established to reveal antibacterial activity. The compound (C18H16N4O2S) crystallizes in monoclinic crystal system with C2/c space group. The molecular structure is stabilized by a C–H···O intermolecular hydrogen bond. Quantum chemical calculations based on DFT/B3LYP/6-31G(d, p) were carried out and the results were compared with the experimental data. The calculated vibrational frequencies were used to determine the types of molecular motions associated with each of the observed experimental bands. UV-Vis absorption spectra of the compound calculated by TD-DFT have been ascribed to their corresponding molecular structure and electron transitions.