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  3. Journal of Molecular Structure
  4. 2015
Showing papers in "Journal of Molecular Structure in 2015"
Journal Article•10.1016/J.MOLSTRUC.2015.02.076•
Theoretical analysis (NBO, NPA, Mulliken Population Method) and molecular orbital studies (hardness, chemical potential, electrophilicity and Fukui function analysis) of (E)-2-((4-hydroxy-2-methylphenylimino)methyl)-3-methoxyphenol

[...]

Zeynep Demircioğlu1, Çiğdem Albayrak Kaştaş2, Orhan Büyükgüngör1•
Ondokuz Mayıs University1, Sinop University2
05 Jul 2015-Journal of Molecular Structure
TL;DR: In this paper, the molecular structure and spectroscopic properties of (E)-2-((4-hydroxy-2-methylphenylimino)methyl)-3-methoxyphenol, were characterized by X-ray diffraction, FT-IR and UV-Vis spectroscopy.

245 citations

Journal Article•10.1016/J.MOLSTRUC.2014.11.036•
Photocatalytic CO2 reduction in metal–organic frameworks: A mini review

[...]

Chong-Chen Wang1, Yan-Qiu Zhang1, Jin Li1, Peng Wang1•
Beijing University of Civil Engineering and Architecture1
05 Mar 2015-Journal of Molecular Structure
TL;DR: In this paper, the authors present two different conversion processes, namely conversion to organic chemicals (like CH4, CH3OH, HCOOH and so on) and being split into CO, in metal-organic frameworks (MOFs).

162 citations

Journal Article•10.1016/J.MOLSTRUC.2014.12.008•
The effect of chemical modification on the physico-chemical characteristics of halloysite: FTIR, XRF, and XRD studies

[...]

Beata Szczepanik1, Piotr Słomkiewicz1, Magdalena Garnuszek1, Kamil Czech1, Dariusz Banaś1, Aldona Kubala-Kukuś1, I. Stabrawa1 •
Jan Kochanowski University1
15 Mar 2015-Journal of Molecular Structure
TL;DR: In this article, the effect of chemical modification of halloysite from a Polish strip mine “Dunino” on the chemical composition and structure of this clay mineral was studied using infrared spectroscopy (ATR FT-IR), wavelength dispersive X-ray fluorescence (WDXRF), and Xray powder diffraction (XRPD).

141 citations

Journal Article•10.1016/J.MOLSTRUC.2014.09.013•
Synthesis, characterization, thermal study and biological evaluation of Cu(II), Co(II), Ni(II) and Zn(II) complexes of Schiff base ligand containing thiazole moiety

[...]

G.Y. Nagesh1, K. Mahendra Raj1, B.H.M. Mruthyunjayaswamy1•
Gulbarga University1
05 Jan 2015-Journal of Molecular Structure
TL;DR: In this article, a Schiff base ligand 2-(4-(dimethylamino)benzylidene)-N-(4-phenylthiazol-2-yl)hydrazinecarboxamide (L) obtained by the condensation of N-(4-, phenylthiahexyl-2,yl) hydrazine carboxamide with 4-dimthylaminobenzaldehyde and its newly synthesized Cu(II, Co(II), Ni(II) and Zn(II)) complexes have been characterized by microanalysis,

123 citations

Journal Article•10.1016/J.MOLSTRUC.2014.12.058•
Synthesis, characterization and biological relevance of some metal (II) complexes with oxygen, nitrogen and oxygen (ONO) donor Schiff base ligand derived from thiazole and 2-hydroxy-1-naphthaldehyde

[...]

G.Y. Nagesh1, B.H.M. Mruthyunjayaswamy1•
Gulbarga University1
05 Apr 2015-Journal of Molecular Structure
TL;DR: In this article, a Schiff base ligand 2-((2-hydroxynaphthalen-1-yl)methylene)-N -(4-phenylthiazol-2-yl)-hydrazinecarboxamide (L) obtained by the condensation of N -( 4-phosphylthialdiazol 2-yl), hydrazine carboxamide with 2-hydroxy-1naphthaldehyde and its newly synthesized Cu(II, Co(II), Ni(II) and Zn(II)-

116 citations

Journal Article•10.1016/J.MOLSTRUC.2015.01.031•
Effect of intermediate oxide (Y2O3) on thermal, structural and optical properties of lithium borosilicate glasses

[...]

Satwinder Singh1, Gaurav Kalia1, Kulvir Singh1•
Thapar University1
15 Apr 2015-Journal of Molecular Structure
TL;DR: In this article, the structural, physical, thermal, optical, mechanical and conducting properties of glass and glass ceramic samples were studied using X-ray diffraction (XRD), Differential Thermal Analyzer (DTA), Fourier Transform Infrared spectroscopy (FTIR), UV-visible spectrograph, and Impedance spectrograms.

107 citations

Journal Article•10.1016/J.MOLSTRUC.2015.03.012•
Pharmacologically significant complexes of Mn(II), Co(II), Ni(II), Cu(II) and Zn(II) of novel Schiff base ligand, (E)-N-(furan-2-yl methylene) quinolin-8-amine: Synthesis, spectral, XRD, SEM, antimicrobial, antioxidant and in vitro cytotoxic studies

[...]

Mohammad Shakir1, Summaiya Hanif1, Mohd. Asif Sherwani1, Owais Mohammad1, Saud I. Al-Resayes2 •
Aligarh Muslim University1, King Saud University2
15 Jul 2015-Journal of Molecular Structure
TL;DR: In this article, a novel series of metal complexes of the types, [ML 2 (H 2 O) 2 ]Cl 2 and [ML 1 ]Cl 3 ] were synthesized by the interaction of ligand, L (E)-N-(furan-2-yl methylene) quinolin-8-amine, derived from the condensation of 2-furaldehyde and 8-aminoquinoline.

102 citations

Journal Article•10.1016/J.MOLSTRUC.2015.07.062•
The role of hydrogen bonding in the phase behaviour of supramolecular liquid crystal dimers

[...]

Alfonso Martinez-Felipe1, Corrie T. Imrie1•
University of Aberdeen1
15 Nov 2015-Journal of Molecular Structure
TL;DR: The phase behavior of equimolar mixtures of 4-octyloxybenzoic acid, OOBA, and either 1-(4butylazobenzene-4′-oxy)-6-(4-oxypyridine)pentane, BuABO5OPyr, or 1-( 4-butylaxobenzenesene- 4′-ox)-6-4-oxy)hexane,BuABO6OPyr is reported in this paper.

100 citations

Journal Article•10.1016/J.MOLSTRUC.2015.01.017•
Synthesis and characterization of novel Cu (II) complexes with 3-substituted-4-amino-5-mercapto-1,2,4-triazole Schiff bases: A new route to CuO nanoparticles

[...]

Hisham M. Aly1, M. E. Moustafa1, Moustafa Y. Nassar1, Ehab A. Abdelrahman1•
Banha University1
15 Apr 2015-Journal of Molecular Structure
TL;DR: In this article, 1,2,4-triazole Schiff bases were synthesized by condensation of 3-substituted 4-amino-5-mercapto with dibenzoylmethane and the synthesized compounds were characterized using elemental analysis, magnetic moment, thermal analysis and spectral tools (FT-IR, 1 HNMR, ESR, and UV-Vis spectroscopy).

94 citations

Journal Article•10.1016/J.MOLSTRUC.2014.11.027•
FTIR spectral analysis and mechanical properties of sodium phosphate glass–ceramics

[...]

Paramjyot Kumar Jha1, Om Prakash Pandey1, Kulvir Singh1•
Thapar University1
05 Mar 2015-Journal of Molecular Structure
TL;DR: In this paper, the melting-quench technique was used to obtain the glass-ceramics and the de-polymerization of phosphate groups was observed in all the samples.

90 citations

Journal Article•10.1016/J.MOLSTRUC.2014.12.067•
Synthesis, structural and spectroscopic characterizations of maghemite γ-Fe2O3 prepared by one-step coprecipitation route

[...]

Salem Babay1, Tahar Mhiri1, Mouhamed Toumi1•
University of Sfax1
05 Apr 2015-Journal of Molecular Structure
TL;DR: In this paper, Maghemite (γ-Fe2O3) is synthesized by one step coprecipitation method from mixed salt solutions containing Fe(II) and Fe(III) salts.
Journal Article•10.1016/J.MOLSTRUC.2015.06.075•
Structural and spectroscopic characterization of ettringite mineral -combined DFT and experimental study

[...]

Eva Scholtzová1, Lenka Kucková2, Jozef Kožíšek2, Daniel Tunega3, Daniel Tunega1 •
Slovak Academy of Sciences1, Slovak University of Technology in Bratislava2, University of Natural Resources and Life Sciences, Vienna3
15 Nov 2015-Journal of Molecular Structure
TL;DR: In this article, the structure of the ettringite mineral was studied by means of FTIR spectroscopy and single crystal X-ray diffraction method and the experimental study was combined with the first principle calculations based on density functional theory (DFT) method.
Journal Article•10.1016/J.MOLSTRUC.2014.11.061•
Study of imidazolium dicationic ionic liquids by Raman and FTIR spectroscopies: The effect of the nature of the anion

[...]

Taqiyeddine Moumene, El-habib Belarbi, Boumediene Haddad, Didier Villemin1, Ouissam Abbas, B. Khelifa, Serge Bresson •
University of Caen Lower Normandy1
05 Mar 2015-Journal of Molecular Structure
TL;DR: In this article, a comparison between monocationic and dicationic ionic liquids was made between the two types of ionic liquid, and the effect of the nature of the anion on the vibrational behaviors was investigated.
Journal Article•10.1016/J.MOLSTRUC.2015.02.021•
Effect of doping of Nd3+ ions in BaO–TeO2–B2O3 glasses: A vibrational and optical study

[...]

Kirti Nanda1, Neelam Berwal1, Rajender Singh Kundu1, Rajesh Punia1, Navneet Kishore1 •
Guru Jambheshwar University of Science and Technology1
15 May 2015-Journal of Molecular Structure
TL;DR: In this paper, the optical band gap has been estimated from the fitting of Mott and Davis's model with the experimentally observed absorption spectra, which shows good agreement with the hydrogenic excitonic model.
Journal Article•10.1016/J.MOLSTRUC.2015.06.015•
New supramolecular cocrystal of 2-amino-5-chloropyridine with 3-methylbenzoic acids: Syntheses, structural characterization, Hirshfeld surfaces and quantum chemical investigations

[...]

Kaliyaperumal Thanigaimani1, Nuridayanti Che Khalib1, Ersin Temel2, Suhana Arshad1, Ibrahim Abdul Razak1 •
Universiti Sains Malaysia1, Giresun University2
05 Nov 2015-Journal of Molecular Structure
TL;DR: In this paper, a cocrystal was synthesized and its single crystal was elucidated by using single crystal X-ray diffraction technique, where the crystal structure is stabilized by Npyridine-H∆∙∙O C, C O−H∓∙ ∙N pyridine and C−H⋯O type hydrogen bonding interactions.
Journal Article•10.1016/J.MOLSTRUC.2014.10.029•
FTIR spectra and thermal properties of TiO2-doped iron phosphate glasses

[...]

Mingwei Lu1, Fu Wang1, Qilong Liao1, Kuiru Chen1, Jianfa Qin1, Sheqi Pan •
Southwest University of Science and Technology1
05 Feb 2015-Journal of Molecular Structure
TL;DR: In this paper, the authors investigated the role of doped-TiO 2 in the structure and thermal properties of iron phosphate system glass and found that incorporation of TiO 2 increase the density and glass transition temperature of iron system glass.
Journal Article•10.1016/J.MOLSTRUC.2014.11.062•
Dy3+-doped tellurite based tungsten-zirconium glasses: Spectroscopic study

[...]

G. Venkataiah1, C.K. Jayasankar1•
Sri Venkateswara University1
15 Mar 2015-Journal of Molecular Structure
TL;DR: In this paper, a tellurite-based tungsten zirconium glasses-doped with trivalent dysprosium (Dy 3+ ) ions (TWZDy) have been prepared by conventional melt-quenching technique and characterized through thermal, structural and spectroscopic measurements.
Journal Article•10.1016/J.MOLSTRUC.2015.03.047•
Synthesis, biological activity, DNA binding and anion sensors, molecular structure and quantum chemical studies of a novel bidentate Schiff base derived from 3,5-bis(triflouromethyl)aniline and salicylaldehyde

[...]

Mustafa Yildiz1, Özge Karpuz1, Celal Tuğrul Zeyrek2, Bahadir Boyacioglu3, Hakan Dal4, Neslihan Demir1, Nuray Yıldırım1, Hüseyin Ünver3 •
Çanakkale Onsekiz Mart University1, Turkish Atomic Energy Authority2, Ankara University3, Anadolu University4
15 Aug 2015-Journal of Molecular Structure
TL;DR: In this article, the Schiff base 3,5-bis(triflouromethyl)aniline and salicylaldehyde were reported to crystallize as a monoclinic space group P21/c.
Journal Article•10.1016/J.MOLSTRUC.2015.01.035•
Synthesis, spectroscopic identification, thermal, potentiometric and antibacterial activity studies of 4-amino-5-mercapto-S-triazole Schiff’s base complexes

[...]

Abdel-Nasser M.A. Alaghaz1, M. E. Zayed2, Suliman A. Alharbi2, Reda A. Ammar3, Arunachalam Chinnathambi2 •
Al-Azhar University1, King Saud University2, Princess Nora bint Abdul Rahman University3
05 May 2015-Journal of Molecular Structure
TL;DR: In this article, an octahedral geometry of the complexes was proposed and the Schiff base acts as tridentate ligand coordinated through deprotonated thiolic sulfur, azomethine nitrogen and pyridine nitrogen atoms.
Journal Article•10.1016/J.MOLSTRUC.2014.10.061•
Raman and FTIR spectra of modified iron phosphate glasses containing arsenic

[...]

Shi Meiqing1, Yanjie Liang1, Liyuan Chai1, Xiaobo Min1, Zongwen Zhao1, Yang Shu1 •
Central South University1
05 Feb 2015-Journal of Molecular Structure
TL;DR: In this article, the structural properties of 20CaO, 8B2O3, 24Fe 2O3 and 48P2O5 were investigated by X-ray diffraction (XRD), transmission electron microscope (TEM), Raman and Fourier transform infrared spectrum (FTIR), differential thermal analysis (DTA).
Journal Article•10.1016/J.MOLSTRUC.2015.06.044•
Electrochemical synthesis and characterization of zinc carbonate and zinc oxide nanoparticles

[...]

Seied Mahdi Pourmortazavi1, Zahra Marashianpour1, Meisam Sadeghpour Karimi1, Mohammad Mohammad-Zadeh•
Malek-Ashtar University of Technology1
05 Nov 2015-Journal of Molecular Structure
TL;DR: In this paper, a facile and clean electrodeposition method was utilized for the synthesis of zinc carbonate nanoparticles, and zinc oxide nanoparticles were produced by calcination of the prepared ZnCO 3 powder.
Journal Article•10.1016/J.MOLSTRUC.2015.08.020•
Synthesis and structure of new carbohydrate metal–organic frameworks and inclusion complexes

[...]

Jingquan Sha1, Lian-He Wu1, Shuxian Li1, Xiao-Ning Yang1, Yu Zhang1, Qian-Nan Zhang1, Pei-Pei Zhu1 •
Jiamusi University1
05 Dec 2015-Journal of Molecular Structure
TL;DR: In this article, two metal-organic framework compounds based on natural β-cyclodextrin molecules (β-CD) and alkali metals (Na+/K+) were synthesized and characterized by elemental analyses, IR, XPRD and 1HNMR.
Journal Article•10.1016/J.MOLSTRUC.2014.10.044•
Synthesis and characterization of VO2+ doped ZnO–CdS composite nanopowder

[...]

G. Thirumala Rao1, Bathula Babu1, R. Joyce Stella1, V. Pushpa Manjari1, Ch. Venkata Reddy2, Jaesool Shim2, R.V.S.S.N. Ravikumar1 •
Acharya Nagarjuna University1, Yeungnam University2
05 Feb 2015-Journal of Molecular Structure
TL;DR: In this article, a powder X-ray diffraction (XRD) and scanning electron microscopy (SEM) images of VO2+doped ZnO-CdS composite nanopowder has been used for chemical precipitation.
Journal Article•10.1016/J.MOLSTRUC.2015.06.072•
Synthesis and characterization of some metal complexes derived from azo compound of 4,4′-methylenedianiline and antipyrine: Evaluation of their biological activity on some land snail species

[...]

Saeyda A. Abouel-Enein1, Sanaa M. Emam1, Magdy W. Polis, Esam M. Emara•
Menoufia University1
05 Nov 2015-Journal of Molecular Structure
TL;DR: In this paper, a series of metal complexes of the azo dye; bis-(1,5-dimethyl-4-[(E)-(3-methylphenyl)diazenyl]-2-phenyl-1,2-dihydro-3H-pyrazol-3-one) derived from 4,4′-methylenedianiline and antipyrine was synthesized and characterized by different spectral, thermal and analytical methods.
Journal Article•10.1016/J.MOLSTRUC.2015.06.037•
Synthesis and structure investigation of novel pyrimidine-2,4,6-trione derivatives of highly potential biological activity as anti-diabetic agent

[...]

Assem Barakat1, Assem Barakat2, Saied M. Soliman2, Abdullah Mohammed Al-Majid1, Gehad Lotfy3, Hazem A. Ghabbour1, Hoong-Kun Fun4, Hoong-Kun Fun1, Sammer Yousuf5, M. Iqbal Choudhary5, M. Iqbal Choudhary1, Abdul Wadood6 •
King Saud University1, Alexandria University2, Suez Canal University3, Universiti Sains Malaysia4, University of Karachi5, Abdul Wali Khan University Mardan6
15 Oct 2015-Journal of Molecular Structure
TL;DR: In this paper, the structure of compound 3 was deduced by using spectroscopic methods, X-ray crystallography, and DFT calculations, and calculated geometric parameters were found to be in good agreement with the experimental data obtained from the Xray structure, and NBO calculations were performed to predict the natural atomic charges at different atomic sites and to study the different intramolecular charge transfer (ICT) interactions.
Journal Article•10.1016/J.MOLSTRUC.2015.04.033•
Synthesis, characterization, crystal structure, DNA- and HSA-binding studies of a dinuclear Schiff base Zn(II) complex derived from 2-hydroxynaphtaldehyde and 2-picolylamine

[...]

Zahra Kazemi1, Hadi Amiri Rudbari1, Valiollah Mirkhani1, Mehdi Sahihi1, Majid Moghadam1, S. Tangestaninejad1, Iraj Mohammadpoor-Baltork1 •
University of Isfahan1
15 Sep 2015-Journal of Molecular Structure
TL;DR: A tridentate Schiff base ligand NNO donor (HL: 1-((E)-((pyridin-2-yl)methylimino)methyl)naphthalen 2-ol) was synthesized from condensation of 2-hydroxynaphtaldehyde and 2-picolylamine as mentioned in this paper.
Journal Article•10.1016/J.MOLSTRUC.2015.04.027•
Density functional theory and phytochemical study of 8-hydroxyisodiospyrin

[...]

Zakir Ullah1, Ata-ur-Rahman1, Fazl-i-Sattar1, Abdur Rauf1, Muhammad Yaseen1, Waseem Hassan1, Muhammad Tariq1, Khurshid Ayub2, Asif Ali Tahir3, Habib Ullah1, Habib Ullah3 •
University of Peshawar1, COMSATS Institute of Information Technology2, University of Exeter3
05 Sep 2015-Journal of Molecular Structure
TL;DR: In this paper, an appropriate computational model was developed for obtaining the electronic, spectroscopic, and thermodynamic parameters of 8-hydroxyisodiospyrin (HDO) based on the correlation of experimental and theoretical data.
Journal Article•10.1016/J.MOLSTRUC.2014.09.012•
EPR, FTIR, thermal and electrical properties of VO2+ doped BaCl2⋅BaO⋅B2O3 glasses

[...]

Satish Khasa1, M. S. Dahiya1, Ashish Agarwal2, Prem Chand•
Deenbandhu Chhotu Ram University of Science and Technology1, Guru Jambheshwar University of Science and Technology2
05 Jan 2015-Journal of Molecular Structure
TL;DR: In this paper, the spin Hamiltonian parameters (SHPs) of VO2+ ion were calculated at room temperature and the frequency dependence of conductivity was found in accordance with the Jonscher's relation.
Journal Article•10.1016/J.MOLSTRUC.2014.09.080•
Luminescence properties of Dy3+ doped different fluoro-phosphate glasses for solid state lighting applications

[...]

S. Babu, V. Reddy Prasad, D. Rajesh, Y.C. Ratnakaram
25 Jan 2015-Journal of Molecular Structure
TL;DR: In this paper, the structural characterization of Dy 3+ doped different fluoro-phosphate glasses are prepared and they are characterized by X-ray diffraction (XRD), Scanning Electron Microscopy (SEM), Fourier Transform Infrared (FTIR), Raman, optical absorption, and photoluminescence (PL) techniques.
Journal Article•10.1016/J.MOLSTRUC.2015.05.011•
Physical, structural and optical characterizations of borate modified bismuth–silicate–tellurite glasses

[...]

Neelam Berwal1, Rajender Singh Kundu1, Kirti Nanda1, Rajesh Punia1, Navneet Kishore1 •
Guru Jambheshwar University of Science and Technology1
05 Oct 2015-Journal of Molecular Structure
TL;DR: In this article, the authors used the Mott and Davis model and Hydrogenic excitonic model with the experimentally observed absorption spectra to calculate the optical band gap energy of quaternary bismuthate glass.
...

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