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

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

A Novel MPTHP Modified Glassy Carbon Sensor Electrode: Investigation of Electrochemical Behaviors and Determination of Cu (II) Ions in Drinking Water Sample

In the present work report, 2-methyl-6-((2-(4-(3-methyl-3-phenylcyclobutyl)thiazol-2-yl)hydrazono)methyl) phenol (MPTHP) has been newly synthesized and characterized. The new molecule has been used to modify the glassy carbon (GC) electrode surface through the alcohol oxidation method due to –OH group on its structure. MPTHP modified GC (MPTHP/GC) electrode has been used as a chemical sensor electrode for the quantitative determination of Cu (II) ions. Following the modification process, the surface characterization process of the modified electrode has been carried out by cyclic voltammetry (CV), electrochemical impedance spectroscopy (EIS) and scanning electron microscopy (SEM). In this work, Cu (II) ions have been quantitatively determined by using differential pulse voltammetry (DPV) technique. A quite low detection limit (based on 3sbl/m) for Cu (II) using developed sensor electrode was found to be as 1.0x10-9 M. For the calibration curve, solutions of Cu (II) ions changing from 1.0x10-9 M to 1.0x10-3 M have been prepared using Britton-Robinson (BR) buffer solution at pH 5. The developed sensor electrode has been applied to tap water sample for the quantitation of Cu (II) ions and the amount of Cu (II) was determined as 4.07 x 10-9 M in this sample

Synthesis and antimicrobial activity studies of cyclobutane ring containing schiff base and their metal complexes

Siklobütan türevleri bir çok alanda kullanılmaktadır. Özellikle tıp alanında bir kısım hastalıklara karşı ilaçların üretimi bunların başında gelmektedir. 3-sübstitüe siklobütan karboksilik asit türevleri antiinflamator ve antidepresant aktiviteler göstermektedir. Schiff bazları analitik kimyada olduğu kadar boyar maddelerin üretiminde, bazı ilaçların hazırlanmasında, elektronik endüstrisinde, plastik sanayiinde ve sıvı kristal teknolojisi gibi çeşitli dallarda gittikçe artan öneme sahip maddelerdir. Bu çalışmada yapısında siklobütan grubu bulunan tiyosemikarbazon türevi Schiff bazı ve bunun nikel, bakır ve çinko kompleksleri sentezlenmiştir. Sentezlenen bileşiklerin saflaştırılması kristallendirme ve kolon kromatografisi ile yapılmıştır. Karakterizasyon işlemlerinde ise IR, ${}^{1}H$ NMR, ${}^{13}C$ NMR ve elementel analiz gibi enstrümental analiz yöntemleri kullanılmıştır. Sentezlenen komplekslerin mononükleer olduğu ve $ML_2$ yapısında olduğu bulunmuştur. Ayrıca, sentezlenen bileşiklerin farklı mikroorganizmalara karşı antimikrobiyal etkileri araştırılmıştır.Cyclobutane derivatives are used in many fields. Particularly in the field of medicine, the production of some anti-disease drugs is one of them. The 3-substituted cyclobutane carboxylic acid derivatives exhibit anti-inflammatory and antidepressant activities. Schiff bases are increasingly important in analytical chemistry as well as in the production of dyes, preparation of certain drugs, electronics industry, plastics industry and various branches such as liquid crystal technology. In this study, thiosemicarbazone derivative Schiff base containing cyclobutane group and their Cu(II), Ni(II) ve Zn(II) complexes were synthesised and characterized. Purification of the synthesised compounds were carried out with crystallography and column cromatography techniques. In the characterization of the Schiff base and their complexes, IR,${}^{1}H$ NMR, ${}^{13}C$ NMR spectral techniques and elemental analysis were used. All the complexes were found to be mononuclear and $ML_2$ form. Besides, antimicrobial activities of the Schiff base and its transition metal complexes have been tested different microorganisms

Synthesis and antimicrobial activity studies of thiazole based schiff base and their metal complexes

Schiff bazları analitik kimyada olduğu kadar boyar maddelerin üretiminde, bazı ilaçların hazırlanmasında, elektronik endüstrisinde, plastik sanayiinde ve sıvı kristal teknolojisi gibi çeşitli dallarda gittikçe artan öneme sahip maddelerdir. Bu çalışmada tiyazol tabanlı Schiff bazı ile nikel, bakır ve çinko metal kompleksleri sentezlenmiştir. Sentezlenen bileşiklerin yapıları element analizi IR, 1H NMR, 13C NMR spektroskopik yöntemleriyle aydınlatılmıştır. Bileşiklerin bakteri ve mantarlara karşı antimikrobiyal aktiviteleri araştırılmıştır. Ni(II) ve Zn(II) komplekslerinin Staphylococcus aureus a karşı zayıf aktivite gösterdiği bulunmuştur.Schiff bases are increasingly important in analytical chemistry as well as in the production of dyes, preparation of certain drugs, electronics industry, plastics industry and various branches such as liquid crystal technology. In this study, thiazole Schiff base and its Cu(II), Ni(II) ve Zn(II) complexes were synthesised. Structures of the synthesised compounds were clarified with elemental analysis, IR, 1H NMR, 13 C NMR spectral techniques. Antimicrobial activities of the compounds have been tested against yeasts and bacterias. Ni(II) ve Zn(II) complexes were found to be weak active against Staphylococcus Aureus

Preconcentration and Determination of Fe(III) from Water and Food Samples by Newly Synthesized Chelating Reagent Impregnated Amber lite XAD-16 Resin

A simple and reliable method has been developed to selectively separate and concentrate trace amounts of Fe(III) ions from water and food samples by using flame atomic absorption spectrometry. A new reagent, 5-hydroxy-4-ethyl-5,6-di-pyridin-2-yl-4,5-dihydro-2H-[1,2,4] triazine-3-thione, was synthesized and characterized by using FT-IR spectroscopy and elemental analysis. Effects of pH, concentration and volume of elution solution, sample flow rate, sample volume and interfering ions on the recovery of Fe(III) were investigated. The optimum pH was found to be 5. Eluent for quantitative elution was 10 mL of 2 M HCl. The preconcentration factor of the method, detection limit (3s/b, mu g L(-1)) and relative standard deviation values were found to be 25, 4.59 and 1%, respectively. In order to verify the accuracy of the method, two certified reference materials (TMDA 54.4 lake water and SRM 1568a rice flour) were analyzed. The results obtained were in good agreement with the certified values. The method was successfully applied to the determination of Fe(III) ions in water and food samples

N-[4-(3-methyl-3-mesityl-cyclobutyl)-thiazol-2-yl]-succinamic acid: X-ray structure, spectroscopic characterization and quantum chemical computational studies

WOS:000323468500068The aim of this study is to present results of a detailed investigation of the title compound,N-[4-(3-methyl-3-mesityl-cyclobutyl)-thiazol-2-yl]-succinamicacid (C21H26O3N2S). The compound was preparedin the laboratory and crystallized in the monoclinic space group P3 witha=b= 22.4066 (5) Å,c= 8.0744(2) Å,c= 120, andZ= 6. The molecule characterized by experimental methods such as1H NMR,13C NMR,IR and single-crystal X-ray diffraction. The molecular geometry, vibrational frequencies, gauge includingatomic orbital (GIAO)1H and13C NMR chemical shift values of the title compound in the ground state wasoptimized quantum chemistry methods(Hartree–Fock (HF) and density functional method (DFT) (B3LYP)with 6-31G(d,p) basis set). In order to identify low energy conformation, molecular energy profile of thetitle molecule was obtained by semi-empirical quantum chemistry method (AM1) calculations withrespect to a selected degrees of torsional freedom, which were varied from 180°to +180°in steps10°. In addition to the molecular electrostatic potential (MEP), frontier molecular orbital (FMO) and Mul-liken population analysis of the title compound were investigated by theoretical calculation results

5-(3-methyl-3-phenylcyclobutyl)-n-phenyl-3,6-dihydro-2h-1,3,4- thiadiazin-2-iminenin deneysel ve teorik metotlarla moleküler ve elektronik özelliklerinin incelenmesi

In this work, 5-(3-methyl-3-phenylcyclobutyl)-N-phenyl-3,6-dihydro-2H-1,3,4-thiadiazin-2-imine (C20H21N3S), MPDT, was prepared and characterized by X – ray single crystal diffraction and IR and 13C-NMR spectroscopic techniques. The molecular geometry, vibrational frequencies, gauge including atomic orbital (GIAO) 13C chemical shift values of MPDT in the ground state have been calculated by using the Hartree-Fock (HF) and Density Functional Theory (B3LYP) with 6-31G(d) basis set. The scaled B3LYP/6-31G(d) results shows the best agreement with the experimental values over the other method. B3LYP is applied to explore the Mulliken atomic charges of the title molecule. In addition to frontier molecular orbital (FMO) and molecular electrostatic potential (MEP) of the title molecule have been calculated by using the HF and B3LYP with 6-31G(d) basis set.Bu çalışmada, 5-(3-methyl-3-phenylcyclobutyl)-N-phenyl-3,6-dihydro-2H-1,3,4-thiadiazin-2-imine (C20H21N3S), MPDT, IR ve 13C-NMR spektroskopik teknikleriyle ve X-ışını tek kristal kırınımı ile karakterize edilip hazırlandı. Temel halde molekülün, moleküler geometri, titreşim frekansları, GIAO 13C kimyasal değişim değerleri 6-31G(d) baz seti ile HF ve B3LYP metotları kullanılarak hesaplandı. B3LYP/6-31G(d) de elde edilen sonuçları diğer metoda kıyasla deneysel veriler ile daha uyumlu sonuçlar gösterdi. Bu sebeple molekülün Mulliken yük dağılımları B3LYP ile hesaplandı. Ek olarak molekülün moleküler orbital ve moleküler elektrostatik potensiyeli de HF/6-31G(d) ve B3LYP/6-31G(d) kullanılarak hesaplandı

Synthesis, crystal structure, spectroscopic and electronic properties of (E)-trans-2-(2-(biphenyl-4-ylmethylene)hydrazinyl)-4-(3-methyl-3- phenylcyclobutyl)thiazole

A new compound of (C27H25N3S) has been synthesized and characterized by 1H NMR, 13C NMR, IR, UV-Visible spectroscopy, and single crystal X-ray diffraction. The compound crystallizes in the monoclinic space group P21/c and crystals of (I) were found approximately 0.5:0.5 ratio to be twinned. The crystal structure is stabilized by N-H•••N inter molecular hydrogen bonding. In addition to the molecular geometry and dimeric structure from X-ray experiment, the optimized molecular geometry for monomer and dimer, vibrational frequencies, atomic charges distribution, and total energies of the title compound in the ground state have been calculated using ab initio method. Density Functional Theory (B3LYP) and Hartree-Fock (HF) methods with basis sets 6-31G(d, p) and 3-21G were used in the calculations. Calculated frequencies 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. Graphical Abstract: A new compound of (C 27H25N3S) has been synthesized and characterized by 1H NMR, 13C NMR, IR, UV-Visible spectroscopy, and single crystal X-ray diffraction. The compound crystallizes in the monoclinic space group P21/c and crystals of (I) were found approximately 0.5:0.5 ratio to be twinned.Fundamental Research Fund of Shandong University Faculty of Arts and Sciences Ondokuz Mayis ÜniversitesiAcknowledgements The authors wish to acknowledge the Faculty of Arts and Sciences, Ondokuz Mayis University, Turkey, for the use of the STOE IPDS-II diffractometer (purchased under grant F.279 of the University Research Fund)