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https://www.readbyqxmd.com/read/28435953/mercurophilic-interactions-a-theoretical-study-on-the-importance-of-ligands
#1
Jorge Echeverría, Jordi Cirera, Santiago Alvarez
In this work, a theoretical analysis of intermolecular HgHg contacts in the presence of different ligands is presented. A survey of structural databases to explore the geometrical preferences among experimental structures presenting short Hg(ii)Hg(ii) contacts reveals the main interaction topologies depending on the nature of the ligand. A benchmark study of several dispersion corrected-density functional methods is carried out to determine the optimal computational methodology for the theoretical study of such interaction...
April 24, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28435722/1-butyl-1-chloro-3-methyl-3h-2-1%C3%AE-4-benzoxa-tellurole-crystal-structure-and-hirshfeld-analysis
#2
Julio Zukerman-Schpector, Rodrigo Cunha, Álvaro T Omori, Lucas Sousa Madureira, Edward R T Tiekink
Two independent mol-ecules comprise the asymmetric unit in the title benzoxatellurole compound, C12H17ClOTe. The mol-ecules, with the same chirality at the methine C atom, are connected into a loosely associated dimer by Te⋯O inter-actions, leading to a {⋯Te-O}2 core. The resultant C2ClO2 donor set approximates a square pyramid with the lone pair of electrons projected to occupy a position trans to the n-butyl substituent. Inter-estingly, the Te(IV) atoms exhibit opposite chirality. The major difference between the independent mol-ecules relates to the conformation of the five-membered chelate rings, which is an envelope with the O atom being the flap, in one mol-ecule and is twisted about the O-C(methine) bond in the other...
April 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28434509/lonely-driver-ros1
#3
EDITORIAL
Spasenija Savic, Sacha Rothschild, Lukas Bubendorf
No abstract text is available yet for this article.
May 2017: Journal of Thoracic Oncology
https://www.readbyqxmd.com/read/28429451/a-strong-cis-effect-in-an-imidazole-imidazolium-substituted-alkene
#4
Dayne C Georgiou, Mohammad A Haghighatbin, Conor F Hogan, Michael S Scholz, James N Bull, Evan J Bieske, David J D Wilson, Jason L Dutton
We report the first example of an alkene with two carbon-bound substituents (imidazole and imidazolium rings) where the Z-isomer has a greater thermodynamic stability than the E-isomer which persists in both the gas phase and in solution. Theoretical calculations, solution fluorescence spectroscopy and gas-phase ion mobility mass spectrometry studies confirm the preference for the Z-isomer, the stability of which is traced to a non-covalent interaction between the imidazole lone pair and the imidazolium ring...
April 21, 2017: Angewandte Chemie
https://www.readbyqxmd.com/read/28429142/national-clinical-guidelines-for-non-surgical-treatment-of-patients-with-recent-onset-low-back-pain-or-lumbar-radiculopathy
#5
REVIEW
Mette Jensen Stochkendahl, Per Kjaer, Jan Hartvigsen, Alice Kongsted, Jens Aaboe, Margrethe Andersen, Mikkel Ø Andersen, Gilles Fournier, Betina Højgaard, Martin Bach Jensen, Lone Donbæk Jensen, Ture Karbo, Lilli Kirkeskov, Martin Melbye, Lone Morsel-Carlsen, Jan Nordsteen, Thorvaldur Skuli Palsson, Zoreh Rasti, Peter Frost Silbye, Morten Zebitz Steiness, Simon Tarp, Morten Vaagholt
PURPOSE: To summarise recommendations about 20 non-surgical interventions for recent onset (<12 weeks) non-specific low back pain (LBP) and lumbar radiculopathy (LR) based on two guidelines from the Danish Health Authority. METHODS: Two multidisciplinary working groups formulated recommendations based on the GRADE approach. RESULTS: Sixteen recommendations were based on evidence, and four on consensus. Management of LBP and LR should include information about prognosis, warning signs, and advise to remain active...
April 20, 2017: European Spine Journal
https://www.readbyqxmd.com/read/28428996/development-of-emissive-aminopentaazaphenalene-derivatives-employing-a-design-strategy-for-obtaining-luminescent-conjugated-molecules-by-modulating-the-symmetry-of-molecular-orbitals-with-substituent-effects
#6
Hiroyuki Watanabe, Masataka Hirose, Kazuo Tanaka, Yoshiki Chujo
This communication describes the transformation of a non-emissive heterocycle into a luminophore via modulation of molecular orbitals by employing a dialkylamine-substituted pentaazaphenalene (A5AP) skeleton. It was presumed that the introduction of the amine group changed the symmetry-forbidden HOMO-LUMO (H-L) transition to an allowed one. According to optical measurements and theoretical calculations, the H-L transition was turned into the symmetry-allowed one because of the lone pair on the nitrogen atom in the dialkylamine substituent...
April 21, 2017: Chemical Communications: Chem Comm
https://www.readbyqxmd.com/read/28425589/national-rates-of-uterine-rupture-are-not-associated-with-rates-of-previous-caesarean-delivery-results-from-the-nordic-obstetric-surveillance-study
#7
Lotte B Colmorn, Jens Langhoff-Roos, Maija Jakobsson, Anna-Maija Tapper, Mika Gissler, Pelle G Lindqvist, Karin Källen, Karin Gottvall, Kari Klungsøyr, Per Bøhrdahl, Ragnhild I Bjarnadóttir, Lone Krebs
BACKGROUND: Previous caesarean delivery and intended mode of delivery after caesarean are well-known individual risk factors for uterine rupture. We examined if different national rates of uterine rupture are associated with differences in national rates of previous caesarean delivery and intended mode of delivery after a previous caesarean delivery. METHODS: This study is an ecological study based on data from a retrospective cohort in the Nordic countries. Data on uterine rupture were collected prospectively in each country as part of the Nordic obstetric surveillance study and included 91% of all Nordic deliveries...
April 20, 2017: Paediatric and Perinatal Epidemiology
https://www.readbyqxmd.com/read/28425293/cosensitized-porphyrin-system-for-high-performance-solar-cells-with-tof-sims-analysis
#8
Wenjun Wu, Huaide Xiang, Wei Fan, Jinglin Wang, Haifeng Wang, Xin Hua, Zhaohui Wang, Yi-Tao Long, He Tian, Wei-Hong Zhu
Up to date, development of organic sensitizers has been predominately focused on light harvesting, HOMO and LUMO energy levels, and electron transferring process. In contrast, their adsorption mode as well as dynamic loading behaviour onto nanoporous TiO2 is rarely considered. Herein we have employed the time of flight secondary ion mass spectrometry (TOF-SIMS) to take insight into the competitive dye adsorption mode and kinetics in cosensitized porphyrin system. Using the novel porphyrin dye FW-1 and D-A-π-A featured dye WS-5, the different bond-breaking mode in TOF-SIMS and dynamic dye-loading amount during the coadsorption process are well compared with two different anchoring groups such as benzoic acid and cyanoacrylic acid...
April 20, 2017: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/28423280/does-nitrogen-lone-pair-lead-to-two-centered-three-electrons-2c-3e-interactions-in-pyridyl-radical-isomers
#9
Chitranjan Sah, Lilit Jacob, Mayank Saraswat, Sugumar Venkataramani
Each of the three isomeric pyridyl radicals (2-, 3- and 4-dehydropyridines) contains a lone pair and an unpaired electron. As a result, a potential two centered - three electron interaction between the radical electron and the lone pair through space (TS) and/or through bond (TB) can exist that may influence the stability of the radicals. Due to the change in geometrical positions relative to each other the strength of interaction can be varied. In this study, we investigated the structural and stability aspects of pyridyl radical isomers with a major emphasis on the interaction of nitrogen lone pair with the radical center...
April 19, 2017: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/28422299/incorporation-of-pre-therapy-18-f-fdg-uptake-data-with-ct-texture-features-into-a-radiomics-model-for-radiation-pneumonitis-diagnosis
#10
Gregory J Anthony, Alexandra Cunliffe, Richard Castillo, Ngoc Pham, Thomas Guerrero, Samuel G Armato, Hania Al-Hallaq
PURPOSE: To determine whether the addition of standardized uptake value (SUV) from PET scans to CT lung texture features could improve a radiomics-based model of radiation pneumonitis (RP) diagnosis in patients undergoing radiotherapy. METHODS AND MATERIALS: Anonymized data from 96 esophageal cancer patients (18 RP-positive cases of Grade ≥ 2) were collected including pre-therapy PET/CT scans, pre-/post-therapy diagnostic CT scans and RP status. Twenty texture features (first-order, fractal, Laws' filter and gray-level co-occurrence matrix) were calculated from diagnostic CT scans and compared in anatomically matched regions of the lung...
April 19, 2017: Medical Physics
https://www.readbyqxmd.com/read/28421065/zika-virus-infection-during-pregnancy-and-congenital-abnormalities
#11
REVIEW
Irfan A Rather, Jameel B Lone, Vivek K Bajpai, Yong-Ha Park
The presence of the Zika virus (ZIKV) infection has gone ahead to be a threat to people based on its adverse impacts. More specifically, the pregnant women have been discouraged from traveling to the areas affected by the ZIKV because of the likelihood of the virus causing congenital abnormalities especially the microcephaly. The pregnant women probably attracted the virus during their first trimester while visiting ZIKV affected territories. Although the ZIKV infected cases have reduced in some parts of countries, the global risk assessment has not been changed...
2017: Frontiers in Microbiology
https://www.readbyqxmd.com/read/28420922/relationship-of-anthropometric-measures-with-bone-mineral-density-in-postmenopausal-non-osteoporotic-osteopenic-and-osteoporotic-women
#12
Sundus Tariq, Saba Tariq, Khalid Parvez Lone
Background and objectives: Body mass index (BMI) has been shown to be a more important predictor of bone mineral density (BMD). The objective of this study was to investigate the relationship of anthropometric measures including body mass index with bone mineral density in postmenopausal non-osteoporotic, osteopenic and osteoporotic women. METHODS: In this cross sectional study postmenopausal females between 50-70 years of age were recruited and divided into three groups: non-osteoporotic (n=52), osteopenic (n=69) and osteoporotic females (n=47)...
April 2017: JPMA. the Journal of the Pakistan Medical Association
https://www.readbyqxmd.com/read/28418079/loneliness-and-cardiovascular-disease-and-the-role-of-late-life-depression
#13
Annette Hegeman, Natasja Schutter, Hannie Comijs, Tjalling Holwerda, Jack Dekker, Max Stek, Roos van der Mast
OBJECTIVE: Loneliness and depression have a strong reciprocal influence, and both predict adverse health outcomes at old age. Therefore, this study examines whether loneliness is associated with the presence of cardiovascular diseases taking into account the role of late-life depression. METHODS: Cross-sectional data of 477 older adults in the Netherlands Study of Depressed Older Persons were used. Logistic regression analysis was performed to examine the relation between loneliness and cardiovascular disease...
April 18, 2017: International Journal of Geriatric Psychiatry
https://www.readbyqxmd.com/read/28417576/the-relation-between-chemical-bonding-and-ultrafast-crystal-growth
#14
Tae Hoon Lee, Stephen R Elliott
Glasses are often described as supercooled liquids, whose structures are topologically disordered like a liquid, but nevertheless retain short-range structural order. Structural complexity is often associated with complicated electron-charge distributions in glassy systems, making a detailed investigation challenging even for short-range structural order, let alone their atomic dynamics. This is particularly problematic for lone-pair-rich, semiconducting materials, such as phase-change materials (PCMs). Here, this study shows that analytical methods for studying bonding, based on the electron-charge density, rather than a conventional atomic pair-correlation-function approach, allows an in-depth investigation into the chemical-bonding network, as well as lone pairs, of the prototypical PCM, Ge2 Sb2 Te5 (GST)...
April 18, 2017: Advanced Materials
https://www.readbyqxmd.com/read/28417141/incidence-and-prevalence-of-psoriasis-in-denmark
#15
Alexander Egeberg, Lone Skov, Gunnar H Gislason, Jacob P Thyssen, Lotus Mallbris
The incidence and temporal trends of psoriasis in Denmark between 2003 and 2012 were examined. There was a female predominance ranging between 50.0% (2007) and 55.4% (2009), and the mean age at time of diagnosis was 47.7-58.7 years. A total of 126,055 patients with psoriasis (prevalence 2.2%) were identified. Incidence rates of psoriasis (per 100,000 person years) ranged from 107.5 in 2005 to a peak incidence of 199.5 in 2010. Incidence rates were higher for women, and patients aged 60-69 years, respectively...
April 18, 2017: Acta Dermato-venereologica
https://www.readbyqxmd.com/read/28416102/synthesis-biochemical-evaluation-and-molecular-modeling-studies-of-aryl-and-arylalkyl-di-n-butyl-phosphates-effective-butyrylcholinesterase-inhibitors
#16
Kensaku Nakayama, Jason P Schwans, Eric J Sorin, Trina Tran, Jeannette Gonzalez, Elvis Arteaga, Sean McCoy, Walter Alvarado
A series of dialkyl aryl phosphates and dialkyl arylalkyl phosphates were synthesized. Their inhibitory activities were evaluated against acetylcholinesterase (AChE) and butyrylcholinesterase (BChE). The di-n-butyl phosphate series consistently displayed selective inhibition of BChE over AChE. The most potent inhibitors of butyrylcholinesterase were di-n-butyl-3,5-dimethylphenyl phosphate (4b) [KI=1.0±0.4μM] and di-n-butyl 2-naphthyl phosphate (5b) [KI=1.9±0.4μM]. Molecular modeling was used to uncover three subsites within the active site gorge that accommodate the three substituents attached to the phosphate group...
April 5, 2017: Bioorganic & Medicinal Chemistry
https://www.readbyqxmd.com/read/28416051/-mirror-syndrome-is-a-rare-complication-in-pregnancy-characterized-by-oedema-and-hydrops-fetalis
#17
Signe Eiland, Eleonora Cvetanovska, Anne Høyrup Bjerre, Henrik Nyholm, Karin Sundberg, Lone Nikoline Nørgaard
We describe a case of mirror syndrome. A 41-year-old woman, para 4, was referred to hospital at 32 weeks of gestational age with excessive oedema. She developed oliguria, mild hypertension and proteinuria. Fetal ultrasound confirmed severe hydrops fetalis. Intrauterine pleural drainage was performed without improvement of the condition. Since maternal symptoms worsened, a caesarean section was performed at 34 weeks with delivery of a live hydropic girl who died after 17 hours. Maternal symptoms decreased four days after delivery with full recovery two weeks post-partum...
April 10, 2017: Ugeskrift for Laeger
https://www.readbyqxmd.com/read/28414231/organic-phosphorescence-nanowire-lasers
#18
Zhenyi Yu, Yishi Wu, Lu Xiao, Jianwei Chen, Qing Liao, Jiannian Yao, Hongbing Fu
Organic solid-state lasers (OSSLs) based on singlet fluorescence have merited intensive study as an important class of light sources. Although the use of triplet phosphors has led to 100% internal quantum efficiency in organic light emitting diodes (OLEDs), stumbling blocks in triplet lasing include generally forbidden intersystem crossing (ISC) and low quantum yield of phosphorescence (ΦP). Here, we reported the first triplet-phosphorescence OSSL from nanowire microcavity of a sulfide-substituted difluoroboron compound...
April 17, 2017: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/28411086/early-depletion-of-ca1-neurons-and-late-neurodegeneration-in-a-mouse-tauopathy-model
#19
Lone Helboe, Jan Egebjerg, Pernille Barkholt, Christiane Volbracht
Alzheimer's disease (AD) and tauopathies, such as frontotemporal dementia (FTD), are characterized by formation of neurofibrillary tangles consisting of hyperphosphorylated tau. Further neuropathological characteristics include synaptic loss, neurodegeneration and brain atrophy. Here, we explored the association between hyperphosphorylated tau species, brain atrophy, synaptic and neuronal loss in a mouse model (rTg4510) carrying the human tau (hTau) P301L mutation found in a familiar form of FTD. We established that hTau expression during the first 6 postnatal weeks was important for the progression of tauopathy in rTg4510 mice...
April 11, 2017: Brain Research
https://www.readbyqxmd.com/read/28410809/a-randomized-phase-ii-trial-of-concurrent-chemoradiation-with-two-doses-of-radiotherapy-60gy-and-66gy-concomitant-with-a-fixed-dose-of-oral-vinorelbine-in-locally-advanced-nsclc
#20
Olfred Hansen, Marianne M Knap, Azza Khalil, Christa H Nyhus, Tine McCulloch, Bente Holm, Carsten Brink, Lone Hoffmann, Tine Schytte
INTRODUCTION: In order to test the best performing radiation dose with a convenient chemotherapy schedule of an oral formulation of radio-sensitizing vinorelbine in inoperable locally advanced non-small cell lung cancer (NSCLC), we performed a randomized phase II trial based on a "pick the winner" design. METHODS: After 2 cycles of neoadjuvant chemotherapy, 117 patients with NSCLC stage IIB-IIIB in performance status 0-1 were randomized to radiotherapy 60Gy/30 fractions or 66Gy/33 fractions concurrent with a fixed dose of oral vinorelbine 50mg administered 3 times weekly...
April 11, 2017: Radiotherapy and Oncology: Journal of the European Society for Therapeutic Radiology and Oncology
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