Displaying publications 1 - 20 of 175 in total

  1. Tiekink ER, Zukerman-Schpector J
    Chem. Commun. (Camb.), 2011 Jun 21;47(23):6623-5.
    PMID: 21455512 DOI: 10.1039/c1cc11173f
    Crystal structures of transition and main group element 1,1-dithiolates are shown to be partially sustained by C-H···π(chelate) interactions. For the planar binary bisdithiocarbamates, C-H···π(MS(2)C) interactions lead to aggregation patterns ranging from a 0-D four molecule aggregate to a 3-D architecture but with the majority of structures featuring 1-D or 2-D supramolecular assemblies.
    Matched MeSH terms: Crystallography, X-Ray
  2. Parlak C, Ramasami P, Kumar CS, Tursun M, Quah CK, Rhyman L, et al.
    PMID: 25974671 DOI: 10.1016/j.saa.2015.04.022
    A novel (2E)-1-(5-chlorothiophen-2-yl)-3-{4-[(E)-2-phenylethenyl]phenyl}prop-2-en-1-one [C21H15ClOS] compound has been synthesized and its structure has been characterized by FT-IR, Raman and single-crystal X-ray diffraction techniques. The conformational isomers, optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of the compound have been examined by means of HF, MP2, BP86, BLYP, BMK, B3LYP, B3PW91, B3P86 and M06-2X functionals. Reliable vibrational assignments and molecular orbitals have been investigated by the potential energy distribution and natural bonding orbital analyses, respectively. The compound crystallizes in the triclinic space group P-1 with the cis-trans-trans form. There is a good agreement between the experimentally determined structural parameters and vibrational frequencies of the compound and those predicted theoretically using the density functional theory with the BLYP and BP86 functionals.
    Matched MeSH terms: Crystallography, X-Ray
  3. Shariff FM, Rahman RN, Ali MS, Chor AL, Basri M, Salleh AB
    PMID: 20516608 DOI: 10.1107/S174430911001482X
    Purified thermostable recombinant L2 lipase from Bacillus sp. L2 was crystallized by the counter-diffusion method using 20% PEG 6000, 50 mM MES pH 6.5 and 50 mM NaCl as precipitant. X-ray diffraction data were collected to 2.7 A resolution using an in-house Bruker X8 PROTEUM single-crystal diffractometer system. The crystal belonged to the primitive orthorhombic space group P2(1)2(1)2(1), with unit-cell parameters a = 87.44, b = 94.90, c = 126.46 A. The asymmetric unit contained one single molecule of protein, with a Matthews coefficient (V(M)) of 2.85 A(3) Da(-1) and a solvent content of 57%.
    Matched MeSH terms: Crystallography, X-Ray
  4. Usman A, Razak IA, Fun HK, Chantrapromma S, Zhao BG, Xu JH
    Acta Crystallogr C, 2002 Feb;58(Pt 2):o57-8.
    PMID: 11828107
    In the title compound, C(26)H(22)O(4), the pyranone ring adopts a twisted boat conformation, while the cyclohexane ring is close to an envelope conformation. The dihedral angle between the mean planes of the coumarin and naphthalene systems is 78.8(1) degree. The attached phenyl ring is in an equatorial position with respect to the cyclohexane ring.
    Matched MeSH terms: Crystallography, X-Ray
  5. Usman A, Razak IA, Fun HK, Chantrapromma S, Zhao BG, Xu JH
    Acta Crystallogr C, 2002 Jan;58(Pt 1):o24-5.
    PMID: 11781485
    In the title compound, C20H16N2O5, both of the 1-acetylisatin (1-acetyl-1H-indole-2,3-dione) moieties are planar and form a dihedral angle of 74.1 (1) degrees. Weak intermolecular hydrogen bonds and C-H...pi interactions stabilize the packing in the crystal.
    Matched MeSH terms: Crystallography, X-Ray
  6. Ruslimie C, Hasmizam Razali, Wan M. Khairul
    Sains Malaysiana, 2011;40:1179-1186.
    Titanium dioxide photocatalyst was synthesised by microemulsions method under controlled hydrolysis of titanium butoxide, Ti(O(CH2)3)CH3. The synthesised TiO2 photocatalyst was compared with Sigma-commercial TiO2 by carrying out the investigation on its properties using scanning electron microscopy (SEM), x-ray diffraction (XRD) analysis and thermal gravimetric analysis (TGA). The photocatalytic activities for both photocatalysts were studied for atrazine photodegradation.
    Matched MeSH terms: Crystallography, X-Ray
  7. Azami MS, Nawawi WI, Ali H. Jawad, Ishak MAM, Azami MS, K. Ismail
    Sains Malaysiana, 2017;46:1390-1316.
    Nitrogen doped titanium dioxide (N-doped TiO2
    ) was synthesized by microwave using urea as nitrogen sources with
    commercially available TiO2
    -P25. The N-doped TiO2
    was compared with unmodified TiO2
    by carrying out the investigation
    on its properties using x-ray diffraction (XRD) analysis, Brunauer-Emmett-Teller (BET), Fourier transformed infrared
    spectroscopy (FTIR) and diffuse reflectance spectroscopy (UV-Vis DRS). The photocatalytic activities of N-doped TiO2
    and unmodified TiO2 were studied for photodegradation of reactive red 4 (RR4) under light emitting diode (LED) light
    irradiation. An active photoresponse under LED light irradiation was observed from N-doped TiO2
    with 60 min of time
    irradiation to complete RR4 color removal while no photocatalytic degradation was observed from unmodified.
    Matched MeSH terms: Crystallography, X-Ray
  8. Loh WS, Quah CK, Chia TS, Fun HK, Sapnakumari M, Narayana B, et al.
    Molecules, 2013 Feb 20;18(2):2386-96.
    PMID: 23429377 DOI: 10.3390/molecules18022386
    Four pyrazole compounds, 3-(4-fluorophenyl)-5-phenyl-4,5-dihydro-1H-pyrazole-1-carbaldehyde (1), 5-(4-bromophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1H-pyrazole-1-carbaldehyde (2), 1-[5-(4-chlorophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone (3) and 1-[3-(4-fluorophenyl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl]propan-1-one (4), have been prepared by condensing chalcones with hydrazine hydrate in the presence of aliphatic acids, namely formic acid, acetic acid and propionic acid. The structures were characterized by X-ray single crystal structure determination. The dihedral angles formed between the pyrazole and the fluoro-substituted rings are 4.64(7)° in 1, 5.3(4)° in 2 and 4.89(6)° in 3. In 4, the corresponding angles for molecules A and molecules B are 10.53(10)° and 9.78(10)°, respectively.
    Matched MeSH terms: Crystallography, X-Ray
  9. Shaibullah S, Mohd-Sharif N, Ho KL, Firdaus-Raih M, Nathan S, Mohamed R, et al.
    Acta Crystallogr F Struct Biol Commun, 2014 Dec 1;70(Pt 12):1697-700.
    PMID: 25484229 DOI: 10.1107/S2053230X14025278
    Melioidosis is an infectious disease caused by the pathogenic bacterium Burkholderia pseudomallei. Whole-genome sequencing revealed that the B. pseudomallei genome includes 5855 coding DNA sequences (CDSs), of which ∼25% encode hypothetical proteins. A pathogen-associated hypothetical protein, BPSL1038, was overexpressed in Escherichia coli, purified and crystallized using vapour-diffusion methods. A BPSL1038 protein crystal that grew using sodium formate as precipitant diffracted to 1.55 Å resolution. It belonged to space group C2221, with unit-cell parameters a = 85.36, b = 115.63, c = 46.73 Å. The calculated Matthews coefficient (VM) suggests that there are two molecules per asymmetric unit, with a solvent content of 48.8%.
    Matched MeSH terms: Crystallography, X-Ray
  10. Tursun M, Kumar CS, Bilge M, Rhyman L, Fun HK, Parlak C, et al.
    PMID: 25829021 DOI: 10.1016/j.saa.2015.03.022
    Molecular structure and properties of 2-fluoro-4-bromobenzaldehyde (FBB, C7H4BrFO) was experimentally investigated by X-ray diffraction technique and vibrational spectroscopy. Experimental results on the molecular structure of FBB were supported with computational studies using the density functional theory, with the Becke-3-Lee-Yang-Parr functional and the 6-311+G(3df,p) basis set. Molecular dimer formed by the intermolecular hydrogen bonding was investigated. Potential energy distribution analysis of normal modes was performed to identify characteristic frequencies. FBB crystallizes in orthorhombic space group P2(1)2(1)2(1) with the O-trans conformation. In order to investigate halogen effect, the chloro- (CBB) and bromo- (BBB) analogs of FBB have also been studied theoretically. It is observed that all compounds prefer the stable O-trans conformation. Although the free energy difference between the O-cis and O-trans conformers is less than 2.5 kcal/mol, the free energy rotational barrier is at least 7.4 kcal/mol. There is a good agreement between the experimentally determined structural parameters, and vibrational frequencies of FBB and those predicted theoretically.
    Matched MeSH terms: Crystallography, X-Ray
  11. Barakat A, Al-Najjar HJ, Al-Majid AM, Soliman SM, Mabkhot YN, Shaik MR, et al.
    PMID: 25827772 DOI: 10.1016/j.saa.2015.03.016
    The synthesis and spectral characterization of the 5-(2,6-dichlorobenzylidene)pyrimidine-2,4,6(1H,3H,5H)-trione;3 was reported. The solid state molecular structure of 3 was studied using X-ray crystallography. The relative stabilities of the seven possible isomers of 3 were calculated by DFT/B3LYP method using 6-311 G(d,p) basis set. The calculated total energies and thermodynamic parameters were used to predict the relative stabilities of these isomers. The effect of solvent polarity on the relative stability of these isomers was studied at the same level of theory using PCM. It was found that the keto form, (T0), is the most stable isomer both in the gaseous state and solution. In solution, the calculated total energies of all isomers are decreased indicating that all isomers are stabilized by the solvent effect. The vibrational spectra of the most stable isomer, 3(T0) are calculated using the same level of theory and the results are compared with the experimentally measured FTIR spectra. Good correlation was obtained between the experimental and calculated vibrational frequencies (R(2)=0.9992). The electronic spectra of 3(T0) in gas phase as well as in solutions were calculated using the TD-DFT method. All the predicted electronic transitions showed very little spectral shifts and increase in the intensity of absorption due to solvent effect. Also the (1)H- and (13)C-NMR chemical shifts of the stable isomer were calculated and the results were correlated with the experimental data. Good correlations between the experimental and calculated chemical shifts were obtained.
    Matched MeSH terms: Crystallography, X-Ray
  12. Brela MZ, Wójcik MJ, Witek ŁJ, Boczar M, Wrona E, Hashim R, et al.
    J Phys Chem B, 2016 04 28;120(16):3854-62.
    PMID: 27045959 DOI: 10.1021/acs.jpcb.6b01601
    In this study, the proton dynamics of hydrogen bonds for two forms of crystalline aspirin was investigated by the Born-Oppenheimer molecular dynamics (BOMD) method. Analysis of the geometrical parameters of hydrogen bonds using BOMD reveals significant differences in hydrogen bonding between the two crystalline forms of aspirin, Form I and Form II. Analysis of the trajectory for Form I shows spontaneous proton transfer in cyclic dimers, which is absent in Form II. Quantization of the O-H stretching modes allows a detailed discussion on the strength of hydrogen-bonding interactions. The focal point of our study is examination of the hydrogen bond characteristics in the crystal structure and clarification of the influence of hydrogen bonding on the presence of the two crystalline forms of aspirin. In the BOMD method, thermal motions were taken into account. Solving the Schrödinger equation for the snapshots of 2D proton potentials, extracted from MD, gives the best agreement with IR spectra. The character of medium-strong hydrogen bonds in Form I of aspirin was compared with that of weaker hydrogen bonds in aspirin Form II. Two proton minima are present in the potential function for the hydrogen bonds in Form I. The band contours, calculated by using one- and two-dimensional O-H quantization, reflect the differences in the hydrogen bond strengths between the two crystalline forms of aspirin, as well as the strong hydrogen bonding in the cyclic dimers of Form I and the medium-strong hydrogen bonding in Form II.
    Matched MeSH terms: Crystallography, X-Ray
  13. Setifi Z, Lehchili F, Setifi F, Beghidja A, Ng SW, Glidewell C
    Acta Crystallogr C Struct Chem, 2014 Mar;70(Pt 3):338-41.
    PMID: 24594730 DOI: 10.1107/S2053229614004379
    In the title salt, C14H18N2(2+) · 2C9H5N4O(-), the 1,1'-diethyl-4,4'-bipyridine-1,1'-diium dication lies across a centre of inversion in the space group P21/c. In the 1,1,3,3-tetracyano-2-ethoxypropenide anion, the two independent -C(CN)2 units are rotated, in conrotatory fashion, out of the plane of the central propenide unit, making dihedral angles with the central unit of 16.0(2) and 23.0(2)°. The ionic components are linked by C-H...N hydrogen bonds to form a complex sheet structure, within which each cation acts as a sixfold donor of hydrogen bonds and each anion acts as a threefold acceptor of hydrogen bonds.
    Matched MeSH terms: Crystallography, X-Ray
  14. Chidan Kumar CS, Panicker CY, Fun HK, Mary YS, Harikumar B, Chandraju S, et al.
    PMID: 24607470 DOI: 10.1016/j.saa.2014.01.145
    2-(4-Chlorophenyl)-2-oxoethyl 3-nitrobenzoate is synthesized by reacting 4-chlorophenacyl bromide with 3-nitrobenzoic acid using a slight excess of potassium or sodium carbonate in DMF medium at room temperature. The structure of the compound was confirmed by IR and single-crystal X-ray diffraction studies. FT-IR spectrum of 2-(4-chlorophenyl)-2-oxoethyl 3-nitrobenzoate was recorded and analyzed. The crystal structure is also described. The vibrational wavenumbers were computed using HF and DFT methods and are assigned with the help of potential energy distribution method. The first hyperpolarizability and infrared intensities are also reported. The geometrical parameters of the title compound obtained from XRD studies are in agreement with the calculated (DFT) values. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. The HOMO and LUMO analysis are used to determine the charge transfer within the molecule. MEP was performed by the DFT method.
    Matched MeSH terms: Crystallography, X-Ray
  15. Zukerman-Schpector J, Madureira LS, Wulf GD, Stefani HA, Vasconcelos SN, Ng SW, et al.
    Molecules, 2014;19(2):1990-2003.
    PMID: 24531216 DOI: 10.3390/molecules19021990
    Two independent molecules that differ in terms of rotation about the central S-N bond comprise the asymmetric unit of the title compound 1. The molecules have a V-shape with the dihedral angles between the fused ring system and benzene ring being 79.08(6)° and 72.83(5)°, respectively. The packing is mostly driven by p···p interactions occurring between the tolyl ring of one molecule and the C6 ring of the indole fused ring system of the other. DFT and IRC calculations for these and related 1-(arylsulfonyl)indole molecules showed that the rotational barrier about the S-N bond between conformers is within the 2.5-5.5 kcal/mol range. Crystal data for C16H13NO3S (1): Mr = 299.33, space group Pna21, a = 19.6152(4) Å, b = 11.2736(4) Å, c = 12.6334(3) Å, V = 2793.67(13) Å3, Z = 8, Z' = 2, R = 0.034.
    Matched MeSH terms: Crystallography, X-Ray
  16. Haarindraprasad R, Hashim U, Gopinath SC, Kashif M, Veeradasan P, Balakrishnan SR, et al.
    PLoS ONE, 2015;10(7):e0132755.
    PMID: 26167853 DOI: 10.1371/journal.pone.0132755
    The performance of sensing surfaces highly relies on nanostructures to enhance their sensitivity and specificity. Herein, nanostructured zinc oxide (ZnO) thin films of various thicknesses were coated on glass and p-type silicon substrates using a sol-gel spin-coating technique. The deposited films were characterized for morphological, structural, and optoelectronic properties by high-resolution measurements. X-ray diffraction analyses revealed that the deposited films have a c-axis orientation and display peaks that refer to ZnO, which exhibits a hexagonal structure with a preferable plane orientation (002). The thicknesses of ZnO thin films prepared using 1, 3, 5, and 7 cycles were measured to be 40, 60, 100, and 200 nm, respectively. The increment in grain size of the thin film from 21 to 52 nm was noticed, when its thickness was increased from 40 to 200 nm, whereas the band gap value decreased from 3.282 to 3.268 eV. Band gap value of ZnO thin film with thickness of 200 nm at pH ranging from 2 to 10 reduces from 3.263eV to 3.200 eV. Furthermore, to evaluate the transducing capacity of the ZnO nanostructure, the refractive index, optoelectric constant, and bulk modulus were analyzed and correlated. The highest thickness (200 nm) of ZnO film, embedded with an interdigitated electrode that behaves as a pH-sensing electrode, could sense pH variations in the range of 2-10. It showed a highly sensitive response of 444 μAmM-1cm-2 with a linear regression of R2 =0.9304. The measured sensitivity of the developed device for pH per unit is 3.72μA/pH.
    Matched MeSH terms: Crystallography, X-Ray
  17. Naqeebullah, Farina Y, Chan KM, Mun LK, Rajab NF, Ooi TC
    Molecules, 2013 Jul 22;18(7):8696-711.
    PMID: 23881054 DOI: 10.3390/molecules18078696
    Three diorganotin(IV) complexes of the general formula R2Sn[RcC(O)N(RN)O] (Rc = aryl, RN = Alkyl) have been synthesized by refluxing in toluene the corresponding diorganotin(IV) oxides with the free ligand N-methyl p-fluorobenzohydroxamic acid, using a Dean and Stark water separator. The ligand was derived from the reaction of the corresponding p-fluorobenzoyl chloride and N-methylhydroxylamine hydrochloride in the presence of sodium hydrogen carbonate. The isolated free ligand and its respective diorganotin compounds have been characterized by elemental analysis, IR and 1H-, 13C-, 119Sn-NMR spectroscopies. The crystal structures of the diorganotin complexes have been confirmed by single crystal X-ray diffraction methods. The investigations carried out on the diorganotin(IV) complexes of N-methyl p-fluorobenzohydroxamic acid confirmed a 1:2 stoichiometry. The complex formation took place through the O,O-coordination via the carbonyl oxygen and subsequent deprotonated hydroxyl group to the tin atom. The crystal structures of three diorganotin complexes were determined and were found to adopt six coordination geometries at the tin centre with coordination to two ligand moieties.
    Matched MeSH terms: Crystallography, X-Ray
  18. Usman A, Razak IA, Chantrapromma S, Ghorai SK, Mal D, Fun HK, et al.
    Acta Crystallogr C, 2001 Sep;57(Pt 9):1118-9.
    PMID: 11588390
    The title compound, C(19)H(16)O, crystallizes with two molecules of opposite chirality in the asymmetric unit. In both molecules, the naphthalene and cyclopentanone moieties are individually planar. The two cyclopentane rings adopt envelope conformations, while the cyclohexane ring adopts a boat conformation.
    Matched MeSH terms: Crystallography, X-Ray
  19. Usman A, Razak IA, Chantrapromma S, Fun HK, Sarkar TK, Basak S, et al.
    Acta Crystallogr C, 2001 Sep;57(Pt 9):1116-7.
    PMID: 11588389
    In the title compound, C(16)H(19)ClN(2)O(4), the pyridine ring is nearly planar, the piperidine ring is non-planar and the cyclohexane ring adopts a screw-boat conformation. The carboxylate group makes a dihedral angle of 80.9 (2) degrees with the least-squares plane through the cyclohexane ring.
    Matched MeSH terms: Crystallography, X-Ray
  20. Ng SW, Shanmuga Sundara Raj S, Fun HK, Razak IA, Hook JM
    Acta Crystallogr C, 2000 Aug;56 ( Pt 8):966-8.
    PMID: 10944291
    catena-Poly[dicyclohexylammonium [tributyltin-mu-(4-oxo-4H-pyran-2,6-dicarboxylato-O(2):O( 6))]], (C(12)H(24)N)[Sn(C(7)H(2)O(6))(C(4)H(9))(3)], consists of 4-oxo-4H-pyran-2,6-dicarboxylato groups that axially link adjacent tributyltin units into a linear polyanionic chain. The ammonium counter-ions surround the chain, and each cation forms a pair of hydrogen bonds to the double-bond carbonyl O atoms of the same dianionic group. The chain propagates in a zigzag manner along the c axis of the monoclinic cell. In catena-poly[methyl(phenyl)ammonium [tributyltin-mu-(pyridine-2,6-dicarboxylato-O(2):O(6))]], (C(7)H(10)N)[Sn(C(7)H(3)NO(4))(C(4)H(9))(3)], the pyridine-2, 6-dicarboxylato groups also link the tributyltin groups into a chain, but the hydrogen-bonded chain propagates linearly on the ac face of the monoclinic cell.
    Matched MeSH terms: Crystallography, X-Ray
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