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Tripti Mandal, Anowar Hossain, Anamika Dhara, Abdulla Al Masum, Saugata Konar, Saikat Kumar Manna, Saikat Kumar Seth, Sudipta Pathak, Subrata Mukhopadhyay
A terpyridine based compound L1 was designed and synthesized as an "off-on" chemosensor for the detection of Zn2+. Chemosensor L1 showed excellent selectivity and sensitivity toward Zn2+ by exhibiting a large fluorescence enhancement (∼51-fold) at 370 nm whereas other competitive metal ions did not show any noticeable change in the emission spectra of chemosensor L1. The chemosensor (L1) was shown to detect Zn2+ ions down to 9.76 μM at pH 7.4. However, chemosensor L1 binds Zn2+ in a 1 : 2 ratio (receptor : metal) with an association constant of 1...
June 20, 2018: Photochemical & Photobiological Sciences
Sudhakar Pagidi, Neena K Kalluvettukuzhy, Pakkirisamy Thilagar
The advances in boron incorporated organics has captured overwhelming interest on account of their outstanding properties and promising applications in various fields. Mostly, triarylborane compounds (TAB) are exploited as sensors of F- and CN- anions at the expense of intrinsic Lewis acidic nature of boron. New molecular probes 1 and 2 for detection of toxic thiophenols were designed by conjugating highly fluorescent borylanilines with the luminescent quencher 2,4-dinitrobenzene based sulfonamides (DNBS), wherein the electrophilicity of DNBS moiety have been modulated by fine-tuning the intrinsic Lewis acidity of boron...
June 20, 2018: Langmuir: the ACS Journal of Surfaces and Colloids
Marcelo R Rosales, Jennifer Romack, Rosa Angulo-Barroso
PURPOSE: The aim was to explore the timing and duration of muscle activation during a landing task in children with autism spectrum disorder (ASD), and compare their responses to those of children who are developing typically (TD). METHODS: Six children (ages 3-4.5 years), half with ASD, hung from a vertical bar, landed, and reacted to a light cue that signaled the child to run to the right or left or to stay in place. Electromyography and kinematics were recorded and compared between groups...
July 2018: Pediatric Physical Therapy
J Coleman Howard, Shree Sowndarya S V, Imaad Ansari, Taylor J Mach, Angelika Baranowska-Laczkowska, T Daniel Crawford
The effectiveness of the optical rotation prediction (ORP) basis set for computing specific rotations at the coupled cluster (CC) level has been evaluated for a test set of 14 chiral compounds. For this purpose, the ORP basis set has been developed for the second row atoms present in the investigated systems (that is, for sulfur, phosphorus, and chlorine). The quality of the resulting set was preliminarily evaluated for seven molecules using time-dependent density functional theory (TD-DFT). Rotations were calculated with the the coupled cluster singles and doubles method (CCSD), as well as the second-order approximate coupled cluster singles and doubles method (CC2) with the correlation-consistent aug-cc-pVDZ and aug-cc-pVTZ basis sets and extrapolated to estimate the complete basis set (CBS) limit for comparison with the ORP basis set...
June 20, 2018: Journal of Physical Chemistry. A
Alexandra Baumann, Hammad Cheema, Md Abdus Sabuj, Louis E McNamara, Yanbing Zhang, Adithya Peddapuram, Suong T Nguyen, Davita L Watkins, Nathan I Hammer, Neeraj Rai, Jared H Delcamp
Iodine binding to thiophene rings in dyes for dye-sensitized solar cells (DSCs) has been hypothesized to be performance degrading in a number of literature cases. Binding of iodine to dyes near the semiconductor surface can promote undesirable electron transfers and lower the overall efficiency of devices. Six thiophene or furan containing dye analogs were synthesized to analyze iodine binding to the dyes via Raman spectroscopy, UV-Vis studies, device performance metrics and density functional theory (DFT) based computations...
June 20, 2018: Physical Chemistry Chemical Physics: PCCP
Almudena Notario-Estévez, Piotr Kozłowski, Oliver Linnenberg, Coen de Graaf, Xavier López, Kirill Yu Monakhov
The electronic structure and magnetism of mixed-valence, host-guest polyoxovanadates {X@VIV/V22O54} with diamagnetic (X =) ClO4- (Td, 1) and SCN- (C∞v, 2) template anions are assessed by means of two theoretical methods: density functional theory and effective Hamiltonian calculations. The results are compared to those obtained for another member of this family with X = VO2F2- (C2v, 3) (see P. Kozłowski et al., Phys. Chem. Chem. Phys., 2017, 19, 29767-29771), for which complementary data are also acquired...
June 20, 2018: Physical Chemistry Chemical Physics: PCCP
Yafei Luo, Wuhong Hu, Wei Shen
In this article, the photo-deactivation mechanism of dual emission of a neutral iridium (III) complex is explored by using density function theory (DFT) and time-dependent density function theory (TD-DFT) calculations. To explore the phosphorescence quantum yield of the iridium (III) complex, the radiative decay constant of each emission excited state was computed by TD-DFT calculations, including spin-orbit coupling (SOC). In these calculations, factors such as the transition dipole moments, energy gaps, and SOC elements between the emission states and singlet excited states are taken into account in the evaluation of the radiative decay constants...
June 19, 2018: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
Lindsay C Malloy, Allison P Mugno, Daniel A Waschbusch, William E Pelham, Victoria Talwar
Although parents are significant sources of socialization in children's lives including with respect to their moral behavior, very little research has focused on how parents socialize children's honesty and dishonesty, especially parents of atypically developing children for whom lying is of substantial concern. We surveyed 49 parents of typically-developing (TD) children (Mage  = 7.49, SD = 1.54) and 47 parents of children who had been diagnosed with a disruptive behavior disorder (DBD; Mage  = 7...
June 19, 2018: Journal of Abnormal Child Psychology
C C A H Bours, M J Bakker-Huvenaars, J Tramper, N Bielczyk, F Scheepers, K S Nijhof, A N Baanders, N N J Lambregts-Rommelse, P Medendorp, J C Glennon, J K Buitelaar
Autism Spectrum Disorder (ASD), Oppositional Defiant Disorder (ODD), and Conduct Disorder (CD) are often associated with emotion recognition difficulties. This is the first eye-tracking study to examine emotional face recognition (i.e., gazing behavior) in a direct comparison of male adolescents with Autism Spectrum Disorder or Oppositional Defiant Disorder/Conduct Disorder, and typically developing (TD) individuals. We also investigate the role of psychopathic traits, callous-unemotional (CU) traits, and subtypes of aggressive behavior in emotional face recognition...
June 19, 2018: European Child & Adolescent Psychiatry
Nirmal K Chaudhary, John I Pitt, Ernest Lacey, Andrew Crombie, Daniel Vuong, Andrew M Piggott, Peter Karuso
Chemical investigation of an Australian fungus, Aspergillus banksianus, led to the isolation of the major metabolite banksialactone A (1), eight new isochromanones, banksialactones B-I (2-9), two new isocoumarins, banksiamarins A and B (10 and 11), and the reported compounds, clearanol I (12), dothideomynone A (13), questin (14), and endocrocin (15). The structures of 1-11 were established by NMR spectroscopic data analysis, and the absolute configurations were determined from optical rotations and ECD spectra in conjunction with TD-DFT calculations...
June 19, 2018: Journal of Natural Products
Mojtaba Ameli, Mohaddeseh Sadat Hashemi, Maryam Moghimian, Majid Shokoohi
OBJECTIVE: This study used a rat model to investigate the protective effect of tadalafil and verapamil on testicular function and oxidative stress after torsion/detorsion. METHODS AND MATERIALS: Animals were randomly divided into five groups: G1, Sham group; G2, testicular torsion followed by detorsion (TD); G3, testicular torsion/detorsion received 0/4 mg/kg of tadalafil (TDT); G4, testicular torsion/detorsion received 0/1 mg/kg of verapamil (TDV); and G5, testicular torsion/detorsion received 0/1 mg/kg of verapamil and 0/4 mg/kg of tadalafil (TDTV)...
June 19, 2018: Andrologia
Line Ravn Nielsen, Søren Bang Nielsen, Zichen Zhao, Karsten Olsen, Jacob Holm Nielsen, Marianne N Lund
The effect of free cysteine (in different concentrations) on the thermal aggregation of calcium saturated (Ca-sat) and depleted (Ca-dep) α-lactalbumin (α-LA) was investigated at 25 °C, 50 °C, and 70 °C. The temperatures were chosen to be below denaturation temperature (Td) of Ca-dep and Ca-sat α-LA (25 °C), above Td of Ca-dep α-LA and below that of Ca-sat α-LA (50 °C), and above Td of Ca-sat α-LA (70 °C). Size exclusion chromatography coupled to multi-angle light scattering showed that no or only minor aggregation was obtained at the investigated temperatures for both Ca-dep and Ca-sat α-LA even at extended holding times...
June 19, 2018: Journal of Agricultural and Food Chemistry
Kemi E Wright, Bonnie J Furzer, Melissa K Licari, Ashleigh L Thornton, James A Dimmock, Louise H Naylor, Siobhan L Reid, Stephanie R Kwan, Ben Jackson
Children with low movement proficiency have been identified as having poorer physiological and psychosocial outcomes; however, the varied measurement approaches used to assess these outcomes have varied resulting in conflicting evidence regarding the presence and magnitude of differences compared to Typically Developing (TD) children. Additionally, there has been limited research into the role of parental support for physical activity (PA) in this group. We compared children with varying levels of movement proficiency on physiological characteristics and self-perceptions regarding PA...
June 16, 2018: Research in Developmental Disabilities
Bin Zhu, Zhenni Zhu, Junzhong Wang, Shunmei Huang, Fanghui Li, Lu Wang, Yanan Liu, Qi Yan, Shunchang Zhou, Mengji Lu, Dongliang Yang, Baoju Wang
BACKGROUND: Chinese woodchucks (M. himalayana) were recently found to be susceptible to woodchuck hepatitis virus (WHV) infection. In this study, we aimed to determine the susceptibility to WHV infection of M. himalayana from different areas and their association with the animal genetic background exemplified by cytochrome B and MHC-DRB molecules. METHODS: Animals from four different areas in Qinghai province were inoculated with WHV59 strains. The virological markers including WHV surface antigen (WHsAg), WHV core antibody (WHcAb), and WHV DNA in serum were measured by ELISA and Real-time PCR, respectively...
June 18, 2018: Virology Journal
Pamela Heaton, Wai Fung Tsang, Kelly Jakubowski, Daniel Mullensiefen, Rory Allen
Deficits in auditory short-term memory have been widely reported in children with Specific Language Impairment (SLI), and recent evidence suggests that children with Autism Spectrum Disorder and co-morbid language impairment (ALI) experience similar difficulties. Music, like language relies on auditory memory and the aim of the study was to extend work investigating the impact of auditory short-term memory impairments to musical perception in children with neurodevelopmental disorders. Groups of children with SLI and ALI were matched on chronological age (CA), receptive vocabulary, non-verbal intelligence and digit span, and compared with CA matched typically developing (TD) controls, on tests of pitch and temporal acuity within a voluntary musical imagery paradigm...
June 15, 2018: Research in Developmental Disabilities
Piotr Lodowski, Megan J Toda, Karolina Ciura, Maria Jaworska, Pawel M Kozlowski
Antivitamins B12 represent an important class of vitamin B12 analogues that have gained recent interest in several research areas. In particular, 4-ethylphenylcobalamin (EtPhCbl) and phenylethynylcobalamin (PhEtyCbl) exemplify two such antivitamins B12 which have been characterized structurally and chemically. From a spectroscopic point of view, EtPhCbl is photolabile with a very low quantum yield of photoproducts, while PhEtyCbl is incredibly photostable. Herein, DFT and TD-DFT computations are provided to explore the photolytic properties of these compounds to shed light on the electronic properties that are indicative of these differences...
June 18, 2018: Inorganic Chemistry
Ibrahim Akubat, Steve Barrett, Manuel Lapuente Sagarra, Grant Abt
PURPOSE: To examine the relationship of external:internal training load ratios with fitness and assess the impact of fatigue. METHOD: Ten soccer players performed a lactate threshold test followed by two soccer simulations (BEAST90mod ) 48 h apart. Recovery (TQR) and muscle soreness (DOMS) was measured before each trial. Internal Training load (TL) (iTRIMP) and external load total distance (TD), high intensity distance (HID), PlayerLoad™ (PL) mean metabolic power (MMP) high metabolic power distance (HP) were collected for each trial and external:internal ratios produced...
May 19, 2018: Sports
C G Renuka, Y F Nadaf, G Sriprakash, S Rajendra Prasad
In this work, we studied influences on the absorption and fluorescence emission spectra of coumarin-4066 (C-466) with different solvent polarity scale. The spectral shifts reflect the effect of the equilibrium solvents association across the energized solute particle, which adjusts inertially as a result of quick charge realignment upon radiative deactivation to the lowest electronic state. The dipole moments of C-466 are determined by employing the Bakhshiev, Kawski-Chamma-Viallet, Lippert-Mataga and McRae relations...
June 16, 2018: Journal of Fluorescence
Ping Zhang, Yanli Li, Fengmei Fan, Chiang-Shan R Li, Xingguang Luo, Fude Yang, Yin Yao, Yunlong Tan
We explored resting-state brain activity and its potential links to clinical parameters in schizophrenic patients with tardive dyskinesia (TD) using fractional amplitude of low frequency fluctuations(fALFF). Resting-state functional magnetic resonance imaging data were acquired from 32 schizophrenic patients with TD (TD group), 31 without TD (NTD group), and 32 healthy controls (HC group). Clinical parameters including psychopathological symptoms, severity of TD, and cognitive function were assessed using the Positive and Negative Syndrome Scale, Abnormal Involuntary Movement Scale (AIMS), and Repeatable Battery for the Assessment of Neuropsychological Status, respectively...
June 14, 2018: Neuroscience
Xiaojun Cheng, Davide Tamborini, Stefan A Carp, Oleg Shatrovoy, Bernhard Zimmerman, Danil Tyulmankov, Andrew Siegel, Megan Blackwell, Maria Angela Franceschini, David A Boas
Diffuse correlation spectroscopy (DCS) is an optical technique that non-invasively quantifies an index of blood flow (BFi ) by measuring the temporal autocorrelation function of the intensity fluctuations of light diffusely remitted from the tissue. Traditional DCS measurements use continuous wave (CW) lasers with coherence lengths longer than the photon path lengths in the sample to ensure that the diffusely remitted light is coherent and generates a speckle pattern. Recently, we proposed time domain DCS (TD-DCS) to allow measurements of the speckle fluctuations for specific path lengths of light through the tissue, which has the distinct advantage of permitting an analysis of selected long path lengths of light to improve the depth sensitivity of the measurement...
June 15, 2018: Optics Letters
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