Analysis of molecular structure, spectroscopic properties (FT-IR, micro-Raman and UV-vis) and quantum chemical calculations of free and ligand 2-thiopheneglyoxylic acid in metal halides (Cd, Co, Cu, Ni and Zn)

WOS: 000326207900032PubMed: 23954539In this study, molecular geometries, experimental vibrational wavenumbers, electronic properties and quantum chemical calculations of 2-thiopheneglyoxylic acid molecule, (C6H4O3S), and its metal halides (Cd, Co, Cu, Ni and Zn) which are used as pharmacologic agents have been investigated experimentally by FT-IR, micro-Raman and UV-visible spectroscopies and elemental analysis. Meanwhile the vibrational calculations were verified by DFT/B3LYP method with 6-311++G(d,p) and LANL2DZ basis sets in the ground state, for free TPGA molecule and its metal halide complexes, respectively, for the first time. The calculated fundamental vibrational frequencies for the title compounds are in a good agreement with the experimental data. (C) 2013 Elsevier B.V. All rights reserved.Turkish Scientific and Technological Research Council (TUBITAK)Turkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK) [111T6839, 3083-D-12]This work was supported by Turkish Scientific and Technological Research Council (TUBITAK) (Project No.: 111T6839 and Unit of Scientific Research Projects of Suleyman Demirel University (Project No.: 3083-D-12)

FTIR study of modification of transition metal on zeolites for adsorption

615-620Adsorption of 1-propanethiol on Co2+ and Cd2+ modified, synthetic (3A, 4A and 13X) zeolites were studied by FTIR (Fourier Transform Infrared) spectroscopy and SEM-EDX (Scanning Electron Microscope-Energy Dispersive X-Ray) graphics. Amount of metal cations on mentioned zeolites was measured by AAS (Atomic Absorption Spectrometer). Based on divalent cations of zeolites, it was assumed that cations may affect their adsorption properties. The nature of the cations present in a given type zeolite markedly affects the physical and chemical feature of the system, for instance, valance and size of cations and their location in the zeolite framework influence adsorption, molecular sieving and catalytic properties. In this study, we used cation exchanged zeolites as adsorbents due to their high surface area. Zeolites with divalent cations show an affinity to adsorp 1-propanethiol comparing to their ordinary positions with monovalent cations. The lack of S-H band in IR spectra gives an idea, that sulphur may make a bond to metal (Cd2+ or Co2+) or it makes a bond to H atom of isolated OH groups of zeolite surface

Analysis of Molecular Structures, Spectroscopic Properties (FT-IR, Micro-Raman and UV-vis.) and Quantum Chemical Calculations of Free and Ligand Dimethyl Phenylphosphonite in Cd(II) Halide Complex

In this study the molecular geometries, experimental vibrational and electronic absorption spectra and quantum chemical calculations of free dimethyl phenylphosphonite, (C8H11PO2), (with synonym, dimethoxyphenylphosphine or phenyldimethoxyphosphine) (Abbreviated as DMPP) and its [Cd(DMPP)].Cl2.H2O metal halide complex have been investigated by using elemental analysis, FT-IR, micro-Raman and UV-vis spectroscopies. The conformational analysis of free DMPP, the structures, vibrational wavenumbers and HOMO-LUMO and MEP analyses of the mentioned compounds have been computed by using DFT/B3LYP calculation method with 6-311++G(d,p) basis set for free DMMP molecule and DFT/B3LYP and DFT/M06-L methods with LanL2DZ basis set for [Cd(DMPP)].Cl2.H2O metal halide complex, in the ground state. The comparison of the observed fundamental vibrational frequencies with calculated results indicates that DFT/M06-L method is superior to the scaled DFT/B3LYP approach for the vibrational modes related to the metal atom of [Cd(DMPP)].Cl2.H2O metal halide complex

Spectroscopic and quantum chemical studies on bromopyrazone

Gokce, Halil/0000-0003-2258-859XWOS: 000340330900094PubMed: 24996217In this study, the FT-IR, micro-Raman and UV-vis. spectra of bromopyrazone molecule, C10H8BrN3O, (with synonym,1-phenyl-4-amino-5-bromopyridazon-(6) or 5-amino-4-bromo-2-phenyl-3(2H)-pyridazinone) were recorded experimentally. The molecular structure, vibrational wavenumbers, electronic transition absorption wavelengths in ethanol solvent, HOMOs and LUMOs analyses, molecular electrostatic potential (MEP), natural bond orbitals (NBO), nonlinear optical (NLO) properties and atomic charges of bromopyrazone molecule have been calculated by using DFT/B3LYP method with 6-311++G(d,p) basis set in ground state. The obtained results show that the calculated vibrational frequencies and UV-vis. values are in a good agreement with experimental data. (C) 2014 Elsevier B.V. All rights reserved.Turkish Scientific and Technological Research Council (TUBITAK)Turkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK) [111T683]This work was supported by Turkish Scientific and Technological Research Council (TUBITAK) (Project No: 111T683)

An IR Study of Benzoyl Chloride Adsorbed on KA, NaA, and CaA Zeolites

Infrared spectroscopy has been used to investigate the adsorption of liquid benzoyl chloride on A-type zeolites. The data show that at room temperature the Fermi resonance phenomenon occurs in the adsorption on KA, NaA and CaA zeolites which are little acidic aluminosilicates

Infrared and Micro-Raman Spectroscopic Studies of [M(1(2H)- phthalazinone)n.Cl2] (M = Co, Cu and Mn; n = 1, 2) Complexes

Abstract: In this study, the Co(II), Cu(II) and Mn(II) metal halide complexes of 1(2H)-phthalazinone were characterized by elemental analysis, FT-IR and micro-Raman spectroscopies. The M(1(2H)-phthalazinone)n.Cl2 (M = Co, Cu and Mn; n = 1, 2) complexes have been prepared for the first time and their vibrational wavenumbers were reported. The results obtained experimentally indicate that the coordination between 1(2H)-phthalazinone and different metal ions gives different metal-oxygen stretching frequencies which decrease in the following order Co(II) > Mn(II) > Cu(II). Key words: 1(2H)-phthalazinone, IR and Raman spectroscopies, Elemental analysis, Metal halide complexes. Özet: Bu çalışmada, 1(2H)-fitalazinon Co(II), Cu(II) ve Mn(II) metal halid bileşikleri, elemental analiz, FT-IR ve mikro-Raman spektroskopileri ile karakterize edilmiştir. M(1(2H)-fitalazinon)n.Cl2 (M = Co, Cu ve Mn; n = 1, 2) bileşikleri ilk kez hazırlanmıştır ve titreşim dalgasayıları sunulmuştur. Deneysel olarak elde edilen sonuçlar, 1(2H)-fitalazinon ile metal iyonları arasındaki koordinasyonun, Co(II) > Mn(II) > Cu(II) olarak azalan metal-oksijen gerilme frekanslarını verdiğini göstermektedir. Anahtar kelimeler: 1(2H)-fitalazinon, IR ve Raman spektroskopileri, Elementel analiz, Metal halid bileşikleri

FT-IR, Micro-Raman and UV-vis spectroscopic and quantum chemical investigations of free 2,2 '-dithiodipyridine and its metal (Co, Cu and Zn) halide complexes

WOS: 000323396800010PubMed: 23751221In this study the elemental analysis results, molecular geometries, vibrational and electronic absorption spectra of free 2,2'-dithiodipyridine(C10H8N2S2), (or DTDP) (with synonym, 2,2'-dipyridyl disulfide) and M(C10H8N2S2)Cl-2 (M = Co, Cu and Zn) complexes have been reported. Vibrational wavenumbers of free DTDP and its metal halide complexes have been calculated by using DFT/B3LYP calculation method with 6-31++G(d,p) and Lanl2DZ basis sets, respectively, in the ground state, for the first time. The calculated fundamental vibrational frequencies are in a good agreement with experimental data. The HOMO, LUMO and MEP analyses of all compounds are performed by DFT method. (C) 2013 Published by Elsevier B.V.Turkish Scientific and Technological Research Council (TUBITAK)Turkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK) [111T6839]; Unit of Scientific Research Projects of Suleyman Demirel UniversitySuleyman Demirel University [3083-D-12]This work was supported by Turkish Scientific and Technological Research Council (TUBITAK) (Project No: 111T6839) and Unit of Scientific Research Projects of Suleyman Demirel University (Project No: 3083-D-12)

Study on spectroscopic and quantum chemical calculations of levosimendan

In the present study, FT-IR, micro-Raman and UV-Vis. spectra of levosimendan molecule, (C14H12N6O), have been experimentally recorded and the molecular geometry, vibrational frequencies, electronic absorption spectrum, HOMO-LUMO analysis, natural bond orbital (NBO) analysis, molecular electrostatic potential (MEP), thermodynamic properties and atomic charges of title molecule have been calculated by using density functional theory (DFT/B3LYP) method with 6-311++G(d,p) basis set in the ground state. The calculated vibrational results are found to be good agreement with experimental data

Spectroscopic (vibrational, NMR and UV-vis.) and quantum chemical investigations on 4-hexyloxy-3-methoxybenzaldehyde

WOS: 000365367100075PubMed: 25736185In this study, the 4-hexyloxy-3-methoxybenzaldehyde compound as one of the derivatives of vanillin which is a well known flavoring agent, C14H20O3, has been investigated by experimentally and extensively utilizing density functional theory (DFT) at the B3LYP/6-311++G(d,p) level. In this context, the optimized geometry, vibrational frequencies, H-1 and C-13 NMR chemical shifts, UV-vis. (in gas phase and in methanol solvent) spectra, HOMO-LUMO analysis, molecular electrostatic potential (MEP), thermodynamic parameters and atomic charges of 4-hexyloxy-3-methoxybenzaldehyde have been calculated. In addition, theoretically predicted IR, Raman and UV-vis. (in gas phase and in methanol solvent) spectra of the mentioned molecule have been constructed. The results calculated were compared with the experimental data. (C) 2015 Elsevier B.V. All rights reserved

Metan Molekülünün Elektron Etkisiyle İyonlaşma Dinamiğinin Çakışma Tekniği ile İncelenmesi

Özet: Karmaşık moleküllerin elektronlarla etkileşimlerinin ayrıntılı bir biçimde anlaşılmasının atom ve molekül fiziği araştırmalarında, kuramsal modellemelerin gelişmesinde önemli bir yeri vardır. Özellikle moleküllerin dinamik yapılarının anlaşılmasına yönelik deneysel çalışmalar, bu kuramsal modellemelerin test edilmesinde kullanılmaktadır. Bu çalışmada elektronlarla çarpışma laboratuvarında (e-COL) bulunan elektron spektrometresiyle, elektron-elektron çakışma tekniği kullanılarak alınan deneysel CH4 molekülünün bağlanma enerji spektrumu verileri sunulacaktır. Anahtar kelimeler: Metan, çarpışma deneyi, iyonlaşma dinamiği, çakışma tekniği The Investigation of Electron Impact Ionization Dynamics of Methane Molecule with Coincidence Technique Abstract: The detailed understanding of the interactions with electrons of complex molecules has an important role for the development of theoretical modellings in the atomic and molecular physics' research. Experimental studies devoted to the understanding of dynamic structures of molecules especially are used to test these theoretical modellings. In this study, experimental binding energy spectrum data of the CH4 molecule obtained by electron-electron coincidence technique using electron spectrometer in the laboratory of collision with electrons (e-COL) will be presented. Key words: Methane, collision experiment, ionization dynamics, coincidence techniqu