Syntheses, spectral characterization, single crystal X-ray diffraction and computational in gas and solid phases studies on chloro- acetic acid N ' -(2-hydroxy-naphthalen- 1-ylmethylene)- N-[4-(3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-hydrazide

In this study, the molecular structure of single crystal containing Schiff bases has been characterized by X-ray diffraction, NMR, IR and UV-Vis spectral techniques and compared with similar molecules in the literature. For the purpose of supporting X-ray results, geometric parameters and spectroscopic studies of the title compound were theoretically performed by Hartree-Fock and density functional theory methods. In addition, the title compound's molecular energies, Mulliken-ESP-NPA-Hirshfeld charges, molecular electrostatic potential surface, Frontier orbitals and thermodynamic properties to elucidate intermolecular interactions were calculated. All the calculations in gas and solid phases were carried out using Gaussian 09 and Quantum Espresso programs. It was found that the studies of X-ray are more compatible with the calculations made in the solid phase

2-Chloro-N′-[4-(dimethyl­amino)­benzyl­idene]-N-[4-(3-methyl-3-phenyl­cyclo­but­yl)-1,3-thia­zol-2-yl]acetohydrazide

The mol­ecular conformation of the title compound, C25H27ClN4OS, is stabilized by an intra­molecular benzyl­idine C—H⋯Nthia­zole hydrogen bond. The thiazole ring makes dihedral angles of 12.0 (3) and 20.4 (2)°, respectively, with the phenyl and benzene rings, while the phenyl and benzene rings make a dihedral angle of 22.6 (2)°. The crystal packing involves weak inter­molecular thia­zole C—H⋯Ocarbon­yl and methyl C—H⋯π hydrogen-bonding associations

(2Z,6Z)-N 2,N 2′-Bis(2,6-diisopropyl­phen­yl)-N 1,N 1′-bis­(2-methoxy­ethyl)pyridine-2,6-dicarboxamidine

In the title compound, C37H53N5O2, the benzene rings make dihedral angles of 84.61 (8) and 67.10 (9)° with the pyridine ring. The crystal structure is stabilized by strong intra­molecular inter­actions. The two (2-methoxyethyl)amine groups are disordered over two positions; the site occupancies are ca 0.6 and 0.4

Di-μ-acetato-κ4 O:O′-bis­{[2-(2-pyrid­yl)phenyl-κ2 C,N]palladium(II)}

In the title complex, [Pd2(C11H8N)2(C2H3O2)2], each PdII ion has a distorted square-planar environment, being surrounded by one C, one N and two O atoms. The Pd⋯Pd distance is 2.8721 (3) Å. In the crystal structure, the mol­ecules are linked by inter­molecular C—H⋯O inter­actions

1,1′-Bis(3-methyl-3-phenyl­cyclo­but­yl)-2,2′-(aza­nedi­yl)diethanol

The title mol­ecule, C26H35NO2, contains two cyclo­butane rings that adopt butterfly conformations and are linked by a –CH(OH)CH2NHCH2CH(OH)– bridge. In the crystal, N—H⋯O, O—H⋯N and O—H⋯O hydrogen bonds together with C–H⋯π inter­actions link the molecules

(E)-5-Phenyl-N-(2-thienylmethyl­ene)-1,3,4-thia­diazole-2-amine

In the title compound, C13H9N3S2, the thio­phene and phenyl rings are oriented at dihedral angles of 8.00 (7) and 6.31 (7)°, respectively, with respect to the central thia­diazole ring. No significant C—H⋯S and π–π inter­actions exist in the crystal structure

Experimental and Theoretical Investigation of the Molecular and Electronic Structure of N0-Benzylidene- N-[4-(3-methyl-3-phenyl-cyclobutyl)- thiazol-2-yl]-chloro-acetic acid hydrazide

The title compound, N0-benzylidene-N-[4-(3-methyl-3-phenylcyclobutyl)- thiazol-2-yl]-chloro-acetic acid hydrazide, has been synthesized and characterized by elemental analysis, IR, 1H and 13C NMR, and X-ray single crystal diffraction. The compound crystallizes in the orthorhombic space group P 21 21 21 with a ¼ 5.8671 (3) A ° , b ¼ 17.7182 (9) A ° , and c ¼ 20.6373 (8) A ° . Moreover, the molecular geometry from X-ray experiment, the molecular geometry, vibrational frequencies, and gauge-including atomic orbital 1H and 13C chemical shift values of the title compound in the ground state have been calculated by using the Hartree– Fock and density functional methods (B3LYP) with 6-31G(d) and 6-31G(d,p) basis sets. The results of the optimized molecular structure are exhibited and compared with the experimental X-ray diffraction. Besides, molecular electrostatic potential, Frontier molecular orbitals, and thermodynamic properties of the title compound were determined at B3LYP/6-31G(d) levels of theory

Quantum chemical calculations of 5-diethylamino-2-{[4-(3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-hydrazonomethyl}-phenol single crystal containing heteroatoms

WOS:0007201978000015-Diethylamino-2-{[4-(3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-hydrazonomethyl}-phenol single crystal was synthesized and by using FT-IR, NMR and UV-Vis spectral techniques and X‒ray diffraction method were characterized. It has adopted an enol-imine tautomeric form with a strong intramolecular O‒H···N and intermolecular N‒H···N hydrogen bond interaction. The compound has a photochromic property and is not planar. NMR chemical shift values, FT-IR and UV-Vis spectra of the title compound were theoretically calculated using density functional theory (DFT) and the spatial magnetic property known as visual ICSS employing the NICS concept was calculated. Using the TD‒DFT method, the electronic absorption spectrum was calculated and determined to be in good agreement with the experimental UV‒Vis values. It has been found that the title compound may have two tautomer structures (enol-imine and keto-amine). Tautomeric structures of the title compound were used to investigate corrosion inhibition effect on Cu and Fe metal atoms. Some quantum chemical parameters such as HOMO and LUMO orbital energies, electron affinity (IE), ionization potential (EA), electronegativity (χ), global hardness (η) and global softness (S) were calculated. Using these parameters, the fraction of electrons (δ) transfer from inhibitor to metal was calculated to investigate the corrosion inhibition effects of Cu and Fe metals of the two tautomer structures. The corrosion inhibition effects of these structures were compared with the help of calculated quantum chemical parameters, and the relationships between quantum chemical parameters and the corrosion inhibition mechanism were analyzed. Electrophilic and nucleophilic attack sites of these tautomers also were examined using Fukui functions. In addition, optimized structure of the title compound in the solid phase was obtained using Quantum ESPRESSO under periodic boundary conditions (PBC)

Spectroscopic and molecular modeling studies of N-(4-(3-methyl-3-phenylcyclobutyl)-3-phenylthiazole-2(3H)-ylidene)aniline by using experimental and density functional methods

In the present study, a combined experimental and computational study on molecular structure and spectroscopic characterization on the title compound has been reported. The crystal was synthesized and its molecular structure brought to light by X-ray single crystal structure determination. The spectroscopic properties of the compound were examined by FT-IR and NMR (1H and 13C) techniques. FT-IR spectra of the target compound in solid state were observed in the region 4000–400 cm−1. The 1H and 13C NMR spectra were recorded in CDCl3 solution. The molecular geometries were those obtained from the X-ray structure determination optimized using the density functional theory (DFT/B3LYP) method with the 6-31G(d, p) and 6-31G+(d, p) basis set in ground state. From the optimized geometry of the molecule, geometric parameters (bond lengths, bond angles and torsion angles), vibrational assignments and chemical shifts of the title compound have been calculated theoretically and compared with those of experimental data. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMOs), Mulliken population analysis, Thermodynamic properties and non-linear optical (NLO) properties of the title molecule were investigated by theoretical calculations

5-Carboxylato-5-hydroxy-4-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-1,1-dimethyl-4,5-dihydro-1H-pyrazol-1-ium monohydrate

In the title compound, C21H22N2O6 center dot H2O, the pyrazolium ring is in an envelope conformation. In the crystal structure, intermolecular O-H center dot center dot center dot O hydrogen bonds form molecular tapes along [001]. In addition, weak C-H center dot center dot center dot O and a C-H center dot center dot center dot pi interaction link molecules into a three-dimensional network