Displaying publications 81 - 100 of 120 in total

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  1. Khachatryan V, Sirunyan AM, Tumasyan A, Adam W, Asilar E, Bergauer T, et al.
    Phys Rev Lett, 2017 Jan 13;118(2):021802.
    PMID: 28128610 DOI: 10.1103/PhysRevLett.118.021802
    A first search for pair production of dark matter candidates through vector boson fusion in proton-proton collisions at sqrt[s]=8  TeV is performed with the CMS detector. The vector boson fusion topology enhances missing transverse momentum, providing a way to probe supersymmetry, even in the case of a compressed mass spectrum. The data sample corresponds to an integrated luminosity of 18.5  fb^{-1}, recorded by the CMS experiment. The observed dijet mass spectrum is consistent with the standard model expectation. In an effective field theory, dark matter masses are explored as a function of contact interaction strength. The most stringent limit on bottom squark production with mass below 315 GeV is also reported, assuming a 5 GeV mass difference with respect to the lightest neutralino.
    Matched MeSH terms: Protons
  2. Khachatryan V, Sirunyan AM, Tumasyan A, Adam W, Asilar E, Bergauer T, et al.
    Phys Rev Lett, 2016 Jul 29;117(5):051802.
    PMID: 27517765 DOI: 10.1103/PhysRevLett.117.051802
    A search for the resonant production of high-mass photon pairs is presented. The analysis is based on samples of proton-proton collision data collected by the CMS experiment at center-of-mass energies of 8 and 13 TeV, corresponding to integrated luminosities of 19.7 and 3.3  fb^{-1}, respectively. The interpretation of the search results focuses on spin-0 and spin-2 resonances with masses between 0.5 and 4 TeV and with widths, relative to the mass, between 1.4×10^{-4} and 5.6×10^{-2}. Limits are set on scalar resonances produced through gluon-gluon fusion, and on Randall-Sundrum gravitons. A modest excess of events compatible with a narrow resonance with a mass of about 750 GeV is observed. The local significance of the excess is approximately 3.4 standard deviations. The significance is reduced to 1.6 standard deviations once the effect of searching under multiple signal hypotheses is considered. More data are required to determine the origin of this excess.
    Matched MeSH terms: Protons
  3. Khachatryan V, Sirunyan AM, Tumasyan A, Adam W, Asilar E, Bergauer T, et al.
    Phys Rev Lett, 2016 Jul 15;117(3):031802.
    PMID: 27472109 DOI: 10.1103/PhysRevLett.117.031802
    A search for narrow resonances decaying into dijet final states is performed on data from proton-proton collisions at a center-of-mass energy of 8 TeV, corresponding to an integrated luminosity of 18.8  fb^{-1}. The data were collected with the CMS detector using a novel technique called data scouting, in which the information associated with these selected events is much reduced, permitting collection of larger data samples. This technique enables CMS to record events containing jets at a rate of 1 kHz, by collecting the data from the high-level-trigger system. In this way, the sensitivity to low-mass resonances is increased significantly, allowing previously inaccessible couplings of new resonances to quarks and gluons to be probed. The resulting dijet mass distribution yields no evidence of narrow resonances. Upper limits are presented on the resonance cross sections as a function of mass, and compared with a variety of models predicting narrow resonances. The limits are translated into upper limits on the coupling of a leptophobic resonance Z_{B}^{'} to quarks, improving on the results obtained by previous experiments for the mass range from 500 to 800 GeV.
    Matched MeSH terms: Protons
  4. Sirunyan AM, Tumasyan A, Adam W, Ambrogi F, Asilar E, Bergauer T, et al.
    Phys Rev Lett, 2017 Dec 15;119(24):242001.
    PMID: 29286735 DOI: 10.1103/PhysRevLett.119.242001
    The first observation of top quark production in proton-nucleus collisions is reported using proton-lead data collected by the CMS experiment at the CERN LHC at a nucleon-nucleon center-of-mass energy of sqrt[s_{NN}]=8.16  TeV. The measurement is performed using events with exactly one isolated electron or muon candidate and at least four jets. The data sample corresponds to an integrated luminosity of 174  nb^{-1}. The significance of the tt[over ¯] signal against the background-only hypothesis is above 5 standard deviations. The measured cross section is σ_{tt[over ¯]}=45±8  nb, consistent with predictions from perturbative quantum chromodynamics.
    Matched MeSH terms: Protons
  5. Sirunyan AM, Tumasyan A, Adam W, Ambrogi F, Asilar E, Bergauer T, et al.
    Phys Rev Lett, 2017 Dec 01;119(22):221802.
    PMID: 29286783 DOI: 10.1103/PhysRevLett.119.221802
    A search for a signal consistent with the type-III seesaw mechanism in events with three or more electrons or muons is presented. The data sample consists of proton-proton collisions at sqrt[s]=13  TeV collected by the CMS experiment at the LHC in 2016 and corresponds to an integrated luminosity of 35.9  fb^{-1}. Selection criteria based on the number of leptons and the invariant mass of oppositely charged lepton pairs are used to distinguish the signal from the standard model background. The observations are consistent with the expectations from standard model processes. The results are used to place limits on the production of heavy fermions of the type-III seesaw model as a function of the branching ratio to each lepton flavor. In the scenario of equal branching fractions to each lepton flavor, heavy fermions with masses below 840 GeV are excluded. This is the most sensitive probe to date of the type-III seesaw mechanism.
    Matched MeSH terms: Protons
  6. Sirunyan AM, Tumasyan A, Adam W, Ambrogi F, Asilar E, Bergauer T, et al.
    Phys Rev Lett, 2018 Feb 23;120(8):081801.
    PMID: 29542998 DOI: 10.1103/PhysRevLett.120.081801
    The first observation of electroweak production of same-sign W boson pairs in proton-proton collisions is reported. The data sample corresponds to an integrated luminosity of 35.9    fb^{-1} collected at a center-of-mass energy of 13 TeV with the CMS detector at the LHC. Events are selected by requiring exactly two leptons (electrons or muons) of the same charge, moderate missing transverse momentum, and two jets with a large rapidity separation and a large dijet mass. The observed significance of the signal is 5.5 standard deviations, where a significance of 5.7 standard deviations is expected based on the standard model. The ratio of measured event yields to that expected from the standard model at leading order is 0.90±0.22. A cross section measurement in a fiducial region is reported. Bounds are given on the structure of quartic vector boson interactions in the framework of dimension-8 effective field theory operators and on the production of doubly charged Higgs bosons.
    Matched MeSH terms: Protons
  7. Noviany N, Samadi A, Yuliyan N, Hadi S, Aziz M, Purwitasari N, et al.
    Phytochem Lett, 2020 Feb;35:211-215.
    PMID: 32863985 DOI: 10.1016/j.phytol.2019.12.008
    A new 2-arylbenzofuran, sesbagrandiflorain C (1), together with four known compounds, 2-(3,4-dihydroxy-2-methoxyphenyl)-4-hydroxy-6-methoxybenzofuran-3-carbaldehyde (2), 2-(4-hydroxy-2-methoxyphenyl)-5,6-dimethoxybenzofuran-3-carboxaldehyde (3), sesbagrandiflorain A (4) and sesbagrandiflorain B (5), have been isolated from the stem bark of an Indonesian plant, Sesbania grandiflora (L.) Pers. The chemical structure of compound 1 was elucidated by UV, IR, MS, and NMR spectroscopic techniques. The proton and carbon NMR resonances of 1 were also compared with the predicted chemical shifts obtained from DFT quantum mechanical calculations with Gaussian. None of the compounds showed antibacterial activity against Bacillus subtilis, Escherichia coli, Mycobacterium smegmatis, Pseudomonas aeruginosa, and Staphylococcus aureus in an agar diffusion assay. However, sesbagrandiflorains A (4) and B (5) exhibited moderate activity against Mycobacterium tuberculosis H37Rv. In addition, compounds 1 - 5 have moderate cytotoxicity against HeLa, HepG2, and MCF-7 cancer cell lines.
    Matched MeSH terms: Protons
  8. Contreras-Jodar A, Nayan NH, Hamzaoui S, Caja G, Salama AAK
    PLoS One, 2019;14(2):e0202457.
    PMID: 30735497 DOI: 10.1371/journal.pone.0202457
    The aim of the study is to identify the candidate biomarkers of heat stress (HS) in the urine of lactating dairy goats through the application of proton Nuclear Magnetic Resonance (1H NMR)-based metabolomic analysis. Dairy does (n = 16) in mid-lactation were submitted to thermal neutral (TN; indoors; 15 to 20°C; 40 to 45% humidity) or HS (climatic chamber; 37°C day, 30°C night; 40% humidity) conditions according to a crossover design (2 periods of 21 days). Thermophysiological traits and lactational performances were recorded and milk composition analyzed during each period. Urine samples were collected at day 15 of each period for 1H NMR spectroscopy analysis. Principal component analysis (PCA) and partial least square-discriminant analysis (PLS-DA) assessment with cross validation were used to identify the goat urinary metabolome from the Human Metabolome Data Base. HS increased rectal temperature (1.2°C), respiratory rate (3.5-fold) and water intake (74%), but decreased feed intake (35%) and body weight (5%) of the lactating does. No differences were detected in milk yield, but HS decreased the milk contents of fat (9%), protein (16%) and lactose (5%). Metabolomics allowed separating TN and HS urinary clusters by PLS-DA. Most discriminating metabolites were hippurate and other phenylalanine (Phe) derivative compounds, which increased in HS vs. TN does. The greater excretion of these gut-derived toxic compounds indicated that HS induced a harmful gastrointestinal microbiota overgrowth, which should have sequestered aromatic amino acids for their metabolism and decreased the synthesis of neurotransmitters and thyroid hormones, with a negative impact on milk yield and composition. In conclusion, HS markedly changed the thermophysiological traits and lactational performances of dairy goats, which were translated into their urinary metabolomic profile through the presence of gut-derived toxic compounds. Hippurate and other Phe-derivative compounds are suggested as urinary biomarkers to detect heat-stressed dairy animals in practice.
    Matched MeSH terms: Protons
  9. Khezripour S, Rezaie M, Hassanpour M, Hassanpour M, Rashed Iqbal Faruque M, Uddin Khandaker M
    PLoS One, 2023;18(8):e0288287.
    PMID: 37594963 DOI: 10.1371/journal.pone.0288287
    Various atomic and nuclear methods use hard (high-energy) X-rays to detect elements. The current study aims to investigate the hard X-ray production rate via high-energy proton beam irradiation of various materials. For which, appropriate conditions for producing X-rays were established. The MCNPX code, based on the Monte Carlo method, was used for simulation. Protons with energies up to 1650 MeV were irradiated on various materials such as carbon, lithium, lead, nickel, salt, and soil, where the resulting X-ray spectra were extracted. The production of X-rays in lead was observed to increase 16 times, with the gain reaching 0.18 as the proton energy increases from 100 MeV to 1650 MeV. Comparatively, salt is a good candidate among the lightweight elements to produce X-rays at a low proton energy of 30 MeV with a production gain of 0.03. Therefore, it is suggested to irradiate the NaCl target with 30 MeV proton to produce X-rays in the 0-2 MeV range.
    Matched MeSH terms: Protons*
  10. Liew JWY, Loh KS, Ahmad A, Lim KL, Wan Daud WR
    PLoS One, 2017;12(9):e0185313.
    PMID: 28957374 DOI: 10.1371/journal.pone.0185313
    Polymer electrolyte membranes based on the natural polymer κ-carrageenan were modified and characterized for application in electrochemical devices. In general, pure κ-carrageenan membranes show a low ionic conductivity. New membranes were developed by chemically modifying κ-carrageenan via phosphorylation to produce O-methylene phosphonic κ-carrageenan (OMPC), which showed enhanced membrane conductivity. The membranes were prepared by a solution casting method. The chemical structure of OMPC samples were characterized using Fourier transform infrared spectroscopy (FTIR), 1H nuclear magnetic resonance (1H NMR) spectroscopy and 31P nuclear magnetic resonance (31P NMR) spectroscopy. The conductivity properties of the membranes were investigated by electrochemical impedance spectroscopy (EIS). The characterization demonstrated that the membranes had been successfully produced. The ionic conductivity of κ-carrageenan and OMPC were 2.79 × 10-6 S cm-1 and 1.54 × 10-5 S cm-1, respectively. The hydrated membranes showed a two orders of magnitude higher ionic conductivity than the dried membranes.
    Matched MeSH terms: Protons*; Proton Magnetic Resonance Spectroscopy
  11. Awang N, Jaafar J, Ismail AF
    Polymers (Basel), 2018 Feb 15;10(2).
    PMID: 30966230 DOI: 10.3390/polym10020194
    Void-free electrospun SPEEK/Cloisite15A® densed (SP/e-spunCL) membranes are prepared. Different loadings of Cloisite15A® (0.10, 0.15, 0.20, 0.25 and 0.30 wt %) are incorporated into electrospun fibers. The physico-chemical characteristics (methanol permeability, water uptake and proton conductivity) of the membranes are observed. Thermal stability of all membranes is observed using Thermal Gravimetry Analysis (TGA). The thrree stages of degradation range between 163.1 and 613.1 °C. Differential Scanning Calorimetry (DSC) is used to study the wettability of the membranes. SP/e-spunCL15 shows the lowest freezing bound water of 15.27%, which contributed to the lowest methanol permeability. The non-freezing bound water that proportionally increased with proton conductivity of SP/e-spunCL15 membrane is the highest, 10.60%. It is suggested that the electrospinning as the fabricating method has successfully exfoliated the Cloisite in the membrane surface structure, contributing to the decrease of methanol permeability, while the retained water has led to the enhancement of proton conductivity. This new fabrication method of SP/e-spunCL membrane is said to be a desirable polymer electrolyte membrane for future application in direct methanol fuel cell field.
    Matched MeSH terms: Protons
  12. Shahabudin N, Yahya R, Gan SN
    Polymers (Basel), 2016 Apr 06;8(4).
    PMID: 30979216 DOI: 10.3390/polym8040125
    One of the approaches to prolong the service lifespan of polymeric material is the development of self-healing ability by means of embedded microcapsules containing a healing agent. In this work, poly(melamine-urea-formaldehyde) (PMUF) microcapsules containing a palm oil-based alkyd were produced by polymerization of melamine resin, urea and formaldehyde that encapsulated droplets of the suspended alkyd particles. A series of spherical and free-flowing microcapsules were obtained. The chemical properties of core and shell materials were characterized by Attenuated total reflection-Fourier transform infrared spectroscopy (ATR-FTIR) and proton nuclear magnetic resonance spectroscopy (¹H-NMR). Differential scanning calorimetry (DSC) analysis showed a glass transition around -15 °C due to the alkyd, and a melting temperature at around 200 °C due to the shell. Thermogravimetric analysis (TGA) results showed that the core and shell thermally degraded within the temperature range of 200⁻600 °C. Field emission scanning electron microscope (FESEM) examination of the ruptured microcapsule showed smooth inner and rough outer surfaces of the shell. Flexural strength and microhardness (Vickers) of the cured epoxy compound were not affected with the incorporation of 1%⁻3% of the microcapsules. The viability of the healing reactions was demonstrated by blending small amounts of alkyd with epoxy and hardener at different ratios. The blends could readily cure to non-sticky hard solids at room temperature and the reactions could be verified by ATR-FTIR.
    Matched MeSH terms: Protons
  13. Kobayashi A, Autsavapromporn N, Ahmad TAFT, Oikawa M, Homma-Takeda S, Furusawa Y, et al.
    Radiat Prot Dosimetry, 2019 May 01;183(1-2):142-146.
    PMID: 30535060 DOI: 10.1093/rpd/ncy249
    Bi-directional signaling involved in radiation-induced bystander effect (RIBE) between irradiated carcinoma cells and their surrounding non-irradiated normal cells is relevant to radiation cancer therapy. Using the SPICE-NIRS microbeam, we delivered 500 protons to A549-GFP lung carcinoma cells, stably expressing H2B-GFP, which were co-cultured with normal WI-38 cells. The level of γ-H2AX, a marker for DNA double-strand breaks (DSB), was subsequently measured up to 24-h post-irradiation in both targeted and bystander cells. As a result, inhibition of gap junction intercellular communication (GJIC) attenuated DSB repair in targeted A549-GFP cells, and suppressed RIBE in bystander WI-38 cells but not in distant A549-GFP cells. This suggests that GJIC plays a two-way role through propagating DNA damage effect between carcinoma to normal cells and reversing the bystander signaling, also called 'rescue effect' from bystander cells to irradiated cells, to enhance the DSB repair in targeted cells.
    Matched MeSH terms: Protons
  14. Autsavapromporn N, Liu C, Kobayashi A, Ahmad TAFT, Oikawa M, Dukaew N, et al.
    Radiat Res, 2019 02;191(2):211-216.
    PMID: 30526323 DOI: 10.1667/RR15155.1
    Increased understanding of radiation-induced secondary bystander effect (RISBE) is relevant to radiation therapy since it likely contributes to normal tissue injury and tumor recurrence, subsequently resulting in treatment failure. In this work, we developed a simple method based on proton microbeam radiation and a transwell insert co-culture system to elucidate the RISBE between irradiated human lung cancer cells and nonirradiated human normal cells. A549 lung cancer cells received a single dose or fractionated doses of proton microbeam radiation to generate the primary bystander cells. These cells were then seeded on the top of the insert with secondary bystander WI-38 normal cells growing underneath in the presence or absence of gap junction intercellular communication (GJIC) inhibitor, 18-α-glycyrrhetnic acid (AGA). Cells were co-cultured before harvesting and assayed for micronuclei formation. The results of this work showed that fractionated doses of protons caused less DNA damage in the secondary bystander WI-38 cells compared to a single radiation dose, where the means differ by 20%. However, the damaging effect in the secondary bystander normal cells could be eliminated when treated with AGA. This novel work reflects our effort to demonstrate that GJIC plays a major role in the RISBE generated from the primary bystander cancer cells.
    Matched MeSH terms: Protons*
  15. Darfizzi Derawi, Jumat Salimon
    Sains Malaysiana, 2013;42:1121-1129.
    Sebatian poliol minyak sawit olein (di-hidroksi-POo) (70% hasil) disintesis melalui pembukaan gelang oksirana minyak sawit olein terepoksida (EPOo) secara hidrolisis selanjar dan berkelompok. Hasil optimum pembukaan gelang oksirana (97.2%) bagi kedua-dua tindak balas selama 90 min (tindak balas selanjar) dan 75 min (tindak balas berkelompok) dengan menggunakan mangkin asid perklorik 3% v/wt. Spektrum transformasi Fourier inframerah (FTIR) di-hidroksi-POo menunjukkan kehadiran puncak lebar getaran regangan kumpulan hidroksil pada nombor gelombang 3429 cm-1, menunjukkan sebatian poliol telah berjaya dihasilkan. Spektrum resonan magnetik nukleus-karbon (13C-NMR) di-hidroksi-POo telah menunjukkan kehadiran puncak karbon yang terikat dengan kumpulan hidroksil (74.5 ppm). Spektrum resonan magnetik nukleus-proton (1H-NMR) di-hidroksi-POo telah menunjukkan kehadiran puncak proton yang terikat pada karbon poliol (3.4 ppm) dan proton pada kumpulan hidroksil (4.6 ppm). Kelikatan kinematik produk poliol (nilai hidroksil sebanyak 110.7 mgKOH/g minyak) adalah 1435.2 cSt (40oC) dan 55.2 cSt (100oC) dengan indeks kelikatan 78.
    Matched MeSH terms: Protons
  16. Darfizzi Derawi, Jumat Salimon
    Sains Malaysiana, 2016;45:817-823.
    Sebatian hidroksi-eter-POo
    (80% hasil) disintesis melalui pembukaan gelang oksirana minyak sawit olein terepoksida
    (EPOo
    ) secara alkoholisis. Hasil optimum pembukaan gelang oksirana (99.2%) dicapai dengan menggunakan asid
    sulfurik 3% v/bt pada suhu tindak balas yang tinggi (80o
    C) selama 30 minit masa tindak balas. Spektrum resonan
    magnetik nukleus-proton (1
    H-NMR) hidroksi-eter-POo
    telah menunjukkan kehadiran puncak proton pada karbon eter
    (3.2, 3.5 ppm) dan proton pada kumpulan hidroksil (4.8 ppm). Spektrum resonan magnetik nukleus-karbon (13C-NMR)
    hidroksi-eter-POo
    telah menunjukkan kehadiran puncak karbon yang terikat dengan kumpulan hidroksil (75 ppm) dan
    karbon pada karbonil kumpulan eter (72 ppm). Kelikatan kinematik hidroksi-eter-POo
    adalah 234.4 cSt (40o
    C) dan 28.1
    cSt (100o
    C) dengan indeks kelikatan 156.
    Matched MeSH terms: Protons
  17. Liow CH, Sahrim Ahmad, Khairiah Badri
    In-situ polymerization method was used to prepare palm-based polyurethane (PU) composites loading with 15 wt% magnetite (Fe3O4), polyaniline (PANI) and Fe3O4 coated with PANI labeled as PU15, PP and PPM, respectively. FTIR spectroscopy analysis indicated a shift in the carbonyl, C=O and NH in PP. The shift of the peak indicated that there was hydrogen bonding between the C=O (proton acceptor) of urethane with NH (proton-donator) of PANI. PPM gave the highest impact and flexural strengths at 4875 kJ/ m2 and 42 MPa, respectively but with the lowest flexural modulus (1050 MPa). Two-stage degradation behavior was observed in the TGA thermogram.
    Matched MeSH terms: Protons
  18. Kamaruddin S, Yaakub Z, Wong S
    Analisis terhadap sistem sel bahan api 5kW ini merangkumi analisis eksergeokonomi iaitu mengkaji kebolehdapatan tenaganya dan seterusnya analisis kesan ekonominya diambil kira selepas kebolehdapatan tenaganya dilakukan. Sistem sel bahan api dalam kes kajian terdiri daripada unit pemperosesan hidrogen dan unit pemprosesan bahan api dengan unit pemprosesan haba terdiri daripada reaktor auto-terma (ATR), reaktor pemindahan gas air (WGS), satu modul seramik (TMC) dan penjerap tekanan berayun (PSA). Stek sel bahan api penukar proton membran (PEMFC) adalah sumber penjana kuasa yang utama. Didapati modul seramik TCM dan penjerap PSA mempunyai kecekapan kebolehdapatan tenaga yang sangat rendah iaitu 0.29% dan 0.09%. Reaktor auto-terma dan stek sel bahan api pula adalah lebih tinggi iaitu 22.44% dan 31.97%, dan nilai-nilai ini adalah lebih kurang sama dengan kajian lain. Daripada pengiraan, didapati eksergoekonomi bagi 5 kW keseluruhan sistem sel bahan api kajian ini adalah sebanyak RM4756.62 per GJ. Analisis eksergoekonomi juga menunjukkan bahawa sistem sel bahan api akan menjadi lebih berekonomi jika kos operasi dan penyelenggaraan dan kos bahan api dapat dikurangkan.
    Matched MeSH terms: Protons
  19. Zetty Shafiqa Othman, Nurul Huda Abd Karim, Saiful Irwan Zubairi, Nur Hasyareeda Hassan, Mamoru Koketsu
    Sains Malaysiana, 2018;47:1473-1482.
    [BMIM]OTf and alcohol-based DES combination with a selected organic solvent (acetone and acetonitrile) have
    been proven to efficiently extracting rotenone (isoflavonoid biopesticide) compound compared to individual organic
    solvents. Their efficiency builds up interest to study the solvent-solute interaction that occurs between both selected
    solvent systems with rotenone. The interaction study was analyzed using FTIR, 1D-NMR and 2D- NMR (NOESY, HMBC).
    Correlation portrayed by NOESY and HMBC of [BMIM]OTf - standard rotenone mixture predicted probable hydrogen
    bonding between the oxygen of rotenone with acidic proton C2-H of [BMIM]OTf. While for the alcohol-based DESrotenone
    mixture, the correlation shows probable interaction to occur between methyl and methoxy group rotenone
    with the hydroxyl group of 1,4-butanediol. In conclusion, potential hydrogen bonding that occurs between solvent
    and solute aid towards the solvent efficiency in extracting rotenone compound while emphasizing on the low cost and
    green mediated solvent systems.
    Matched MeSH terms: Protons
  20. Wun FML, Muhd Hafizi Zainal, Syahidah Mohd Tahir, Ishak B. Ahmad, Mohammad B. Kassim
    Sains Malaysiana, 2018;47:923-929.
    The presence of two different chromophores in benzothiazole molecule namely benzothiazole and aromatic rings lead to
    interesting chemical and biological properties that attract more researches on the compounds. Three new benzothiazolylbenzoythiourea
    compounds namely 1-(1,3-benzothiazol-2-yl)-3-(benzoylthiourea) (BBT), 1-(1,3-benzothiazol-2-yl)-3-
    (4-chlorobenzoylthiourea) (BBT-4Cl) and 1-(1,3-benzothiazol-2-yl)-3-(4-methoxybenzoylthiourea) (BBT-4OCH3
    ) with
    different electron withdrawing substituents (R) at the para positions on the benzene ring of benzoylthiourea ring have
    been synthesized from the reaction of R-benzoyl isothiocyanate (R= H, Cl, and OCH3
    ) and 2-aminobenzothiazole. The
    compounds were characterized by spectroscopic techniques (infrared, 1
    H proton NMR and UV-Vis). The IR spectra showed
    the frequency signals of n (C=O), n (C=S), n (N-H) at 1664-1673, 1238-1249 and 3031-3055 cm-1, respectively. The 1
    H
    proton NMR spectra showed the presence of N-H amine and amide signals in the region of (12.14-12.35) and (14.17-14.43)
    ppm, respectively. The proton signals of the two benzothiazole and benzoylthiourea moieties appear at 7.08-8.16 ppm.
    A theoretical study based on Density Functional Theory (DFT) and Time-Dependent (TD) DFT was conducted to optimize
    the geometrical structure and investigate the electronic properties of title compounds. The highest occupied molecular
    orbital (HOMO) was found on the benzothiazole moiety; while, the lowest-unoccupied molecular orbital (LUMO) was
    located at the benzoylthiourea fragment. The DFT optimized structures possessed an intramolecular hydrogen bonding
    and the types of para substituents used influenced the properties of hydrogen bonding.
    Matched MeSH terms: Protons
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