bluuebunny/crossref_metadata_2025_split huggingface dataset:
The Course of Bone Marrow Edema in Early Undifferentiated Arthritis and Rheumatoid Arthritis: A Longitudinal Magnetic Resonance Imaging Study at Bone Level
Authors: Nieuwenhuis Wouter P. , van Steenbergen Hanna W. , Stomp Wouter , Stijnen Theo , Huizinga Tom W. J. , Bloem Johan L. , van der Heijde Désirée , Reijnierse Monique , van der Helm‐van Mil Annette H. M. 
Published: December 2015

ObjectiveIn patients with rheumatoid arthritis (RA), bone marrow edema (BME) scores are associated with development of erosions. However, little is known about the course and outcome of BME at bone level. We undertook this study to determine the association of BME and synovitis with the development of erosions in the same bone longitudinally.MethodsUsing 1.5T magnetic resonance imaging at baseline and at 4‐ and 12‐month follow‐up, we studied 1,947 bones of the metacarpophalangeal, wrist, and metatarsophalangeal joints in 59 patients presenting with RA or undifferentiated arthritis. Scanning and scoring of BME, synovitis, and erosions were performed according to the Outcome Measures in Rheumatology Rheumatoid Arthritis Magnetic Resonance Imaging Scoring system. We evaluated the relationship of the course of BME and synovitis with erosive progression at bone level during 1 year.ResultsOf the bones showing BME at baseline (n = 203), BME persisted in 56%, disappeared in 39%, and disappeared and then reappeared in 5%. Stratified analyses at baseline revealed that BME was associated with erosive progression both in the presence and in the absence of local synovitis, with odds ratios (ORs) of 7.5 (95% confidence interval [95% CI] 3.8–14.9) and 6.9 (95% CI 1.9–25.6), respectively. However, local synovitis was not associated with erosive progression in the presence or in the absence of BME (ORs of 2.0 [95% CI 0.6–7.0] and 1.9 [95% CI 0.8–4.1], respectively). In multivariable generalized estimating equation analyses, persistent BME was strongly associated with erosive progression (OR 60.5 [95% CI 16.8–218.1]) in contrast to persistent synovitis (OR 1.3 [95% CI 0.4–4.4]).ConclusionBME frequently persists during the first year. Persistent BME was strongly associated with erosive progression in the same bone, independently of local synovitis. No independent association was observed for persistent synovitis. These findings are relevant for comprehending the development of erosions in RA.
Associations Between Spondyloarthritis Features and Magnetic Resonance Imaging Findings: A Cross‐Sectional Analysis of 1,020 Patients With Persistent Low Back Pain
Authors: Arnbak Bodil , Grethe Jurik Anne , Hørslev‐Petersen Kim , Hendricks Oliver , Hermansen Louise Thuesen , Loft Anne Gitte , Østergaard Mikkel , Pedersen Susanne Juhl , Zejden Anna , Egund Niels , Holst René , Manniche Claus , Jensen Tue Secher 
Published: December 2015

Objective The Assessment of SpondyloArthritis international Society (ASAS) has previously published criteria for spondyloarthritis (SpA). In the Spines of Southern Denmark cohort, which included patients with persistent low back pain and an unknown proportion of patients with SpA, our objectives were 1) to estimate the prevalence of magnetic resonance imaging (MRI) findings and clinical features included in the ASAS criteria for SpA and 2) to explore the associations between MRI findings and clinical features.MethodsWe included patients ages 18–40 years with persistent low back pain who had been referred to the Spine Centre of Southern Denmark. We collected information on clinical features (including HLA–B27 and high‐sensitivity C‐reactive protein) and MRI findings in the spine and sacroiliac (SI) joints.ResultsOf 1,020 included patients, 537 (53%) had at least 1 of the clinical features included in the ASAS criteria for SpA. Three clinical features were common—inflammatory back pain according to the ASAS criteria, a good response to nonsteroidal antiinflammatory drugs (NSAIDs), and family history of SpA. The prevalence of these features ranged from 15% to 17%. Sacroiliitis on MRI according to the ASAS definition was present in 217 patients (21%). Of those 217 patients, 91 (42%) had the minimum amount of bone marrow edema required according to the ASAS definition (a low bone marrow edema score). The presence of HLA–B27, peripheral arthritis, a good response to NSAIDs, and preceding infection were independently positively associated with MRI findings in the SI joints (odds ratios [ORs] of 1.9–9.0). The remaining 8 clinical features were not positively associated with MRI findings. Importantly, only age was independently associated with low bone marrow edema score at the SI joints (OR of 1.1 per year).ConclusionIn this population, 53% had at least 1 clinical feature included in the ASAS criteria for SpA, and 21% had sacroiliitis according to the ASAS definition; furthermore, the associations between the clinical and imaging domains were inconsistent. The results indicate a need for further investigation of the importance of these findings in SpA, including investigation of the minimum requirements for defining sacroiliitis on MRI.
Urban traffic flow prediction: a spatio‐temporal variable selection‐based approach
Authors: Xu Yanyan , Chen Hui , Kong Qing‐Jie , Zhai Xi , Liu Yuncai 
Published: December 2015

SummaryShort‐term traffic flow prediction in urban area remains a difficult yet important problem in intelligent transportation systems. Current spatio‐temporal‐based urban traffic flow prediction techniques trend aims to discover the relationship between adjacent upstream and downstream road segments using specific models, while in this paper, we advocate to exploit the spatial and temporal information from all available road segments in a partial road network. However, the available traffic states can be high dimensional for high‐density road networks. Therefore, we propose a spatio‐temporal variable selection‐based support vector regression (VS‐SVR) model fed with the high‐dimensional traffic data collected from all available road segments. Our prediction model can be presented as a two‐stage framework. In the first stage, we employ the multivariate adaptive regression splines model to select a set of predictors most related to the target one from the high‐dimensional spatio‐temporal variables, and different weights are assigned to the selected predictors. In the second stage, the kernel learning method, support vector regression, is trained on the weighted variables. The experimental results on the real‐world traffic volume collected from a sub‐area of Shanghai, China, demonstrate that the proposed spatio‐temporal VS‐SVR model outperforms the state‐of‐the‐art. Copyright © 2015 John Wiley & Sons, Ltd.
Zur Anwendung der rotierenden Scheibenelektrode beim Studium nachgelagerter quasiautokatalytischer Reaktionen zweiter Ordnung
Authors: Haberland D. , Landsberg R. 
Published: December 2015

AbstractDer Einfluß einer nachgelagerten, den Depolarisator autokatalytisch regenerierenden chemischen Reaktion zweiter Ordnung auf die Rührabhängigkeit der polarografischen Grenzstromdichte an einer rotierenden Platinscheibenelektrode wird experimentell verfolgt und das entsprechende Differentialgleichungssystem näherungsweise gelöst.Die für das System J2/J−/JO3− ermittelte Geschwindigkeitskonstante stimmt gut mit dem aus der Literatur bekannten Wert überein.
Die Viskosität des Polyäthylenphthalates und seiner Anisol‐ und Nitrobenzollösungen über den gesamten Konzentrations‐ und Temperaturbereich. Der behindert‐ und freiflüssige Zustand
Authors: Ueberreiter K. , Buhlke D. 
Published: December 2015

AbstractIn einem sehr kleinen Kugelfallviskosimeter wurden die Viskositäten vom Polyäthylenphthalat‐Polyester und seiner Lösungen in Anisol und Nitrobenzol im Grundmolverhältnis 1/10, 1/8, 1/4, 1/3, 1/2, 1/1, 1/0,5 und 1/0,2 über den gesamten Temperaturbereich gemessen. Die Beschreibung der Meßwerte nach der sog. Vogel‐Gleichung

ergab die Möglichkeit zur Definition zweier flüssiger Zustände: des behindert‐ und freiflüssigen Zustandes Für den letzteren gilt T0 = 0 und freies Volumen vf(T0) = 0, für den ersteren T0 · 0 und vf(T0) · 0. Beim reinen Lösungsmittel Anisol konnten zwei behindertflüssige Zustände, bei den Lösungen infolge der Meßbereichsbeschränkung nur einer festgestellt werden. Die Übergangstemperaturen lassen sich aus der Annahme einer Additivität der freien Volumina berechnen. Die Werte des effektiven kritischen Platzwechselvolumens sind im Bereich der freien Flüssigkeit größer als in dem der behinderten.
Synthesis and photophysical studies of tetrazolate‐based Eu(III) photoluminescent ternary complexes containing N‐heterocyclic phosphine oxides auxiliary co‐ligands
Authors: Mal Suraj , Pietraszkiewicz Marek , Pietraszkiewicz Oksana 
Published: December 2015

AbstractTwo new ternary tetrazolate Eu(III) complexes with phosphine oxide co‐ligands Eu(PTO)3·(P1/P2) [PTO = 5‐(2‐pyridyl‐1‐oxide)tetrazole, P1 = diphenylphosphorylamino‐phenylphosphoryl‐benzene, P2 = diphenylphosphorylpyridine)‐bis‐isobutyricphosphoryl] were synthesized and characterized using UV, fluorescence, IR and 1H NMR spectroscopic techniques. The analytical data prove that the complexes are mononuclear in nature and the central Eu(III) ion is coordinated by three N and three O atoms of tetrazolate, and two O atoms of the corresponding bidentate phosphine oxide ligands. The ancillary ligand increased the photoluminescence efficiency of Eu(PTO)3·P1 (complex 3) by twofold compared with our previously reported Eu(PTO)3 complex (complex 1). Copyright © 2015 John Wiley & Sons, Ltd.
Peptides Targeting EGF Block the EGF–EGFR Interaction
Authors: Guardiola Salvador , Díaz‐Lobo Mireia , Seco Jesús , García Jesús , Nevola Laura , Giralt Ernest 
Published: December 2015

AbstractEpidermal growth factor receptor (EGFR) is a key target in chemotherapy. Some drugs acting on the receptor are currently in use; however, drug resistance, which causes tumour relapse, calls for the discovery of alternative inhibitors. Using docking and receptor hotspot mimicry, we have designed novel peptides directed at EGF, the main growth factor ligand of EGFR. An array of biophysical techniques was used to characterise the structure and interaction of these ligands with the target protein. Both design methods identified peptides able to bind EGF, and the capacity of these peptides to inhibit the interaction between EGF and EGFR was demonstrated in two in vitro systems. Based on targeting the smaller companion of a protein–protein interaction, the new approach described herein can be envisaged as a parallel drug design strategy, and our compounds represent the first in a new class of binders that could serve as complementary compounds in potential multidrug cancer therapy.
ChemInform Abstract: Crystal Structure of CdSO4(H2O): A Redetermination.
Authors: Theppitak Chatphorn , Chainok Kittipong 
Published: December 2015

AbstractCrystals CdSO4(H2O) are hydrothermally grown from an aqueous solution of equimolar amounts of CdSO4·8/3H2O and 3,6‐di‐2‐pyridyl‐1,2,4,5‐tetrazine (autoclave, 356 K, 5 d).
ChemInform Abstract: Synthesis, Structures, and Properties of Two Magnesium Silicate Fluorides Mg5(SiO4)2F2 and Mg3SiO4F2.
Authors: Zhen Ni , Wu Kui , Li Qiang , Pan Shilie , Gao Wenhui , Yang Zhihua 
Published: December 2015

AbstractMg5(SiO4)2F2 (I) and Mg3SiO4F2 (II) are prepared by solid state reaction of appropriate mixtures of MgO, MgF2, and SiO2 (evacuated silica tubes, 950 °C, 30 h; cooling to 300 °C at a rate of 2 °C/h).
ChemInform Abstract: Synthesis, Crystal and Electronic Structure, and Optical Property of the Pentanary Chalcohalide Ba3KSb4S9Cl.
Authors: Zhao Hua‐Jun , Liu Peng‐Fei 
Published: December 2015

AbstractThe title compound is synthesized by solid state reaction of a stoichiometric mixture of KCl, Ba, Sb, and S (evacuated silica tube, 820 °C, 4 d).
ChemInform Abstract: From a Germylene to an “Inorganic Adamantane”: [{Ge4(μ‐O)2(μ‐OH)4}{W (CO)5}4]·4THF.
Authors: Kitschke Philipp , Mertens Lutz , Rueffer Tobias , Lang Heinrich , Auer Alexander A. , Mehring Michael 
Published: December 2015

Abstract[{Ge4(μ‐O)2(μ‐OH)4}{W (CO)5}4]·4THF (I) is obtained from a THF solution of W(CO)6 which is given to a suspension of germanium(II) (2‐methoxyphenyl)methoxide (II) in THF (12 h).
ChemInform Abstract: Nickel‐Catalyzed Insertion of Alkynes and Electron‐Deficient Olefins into Unactivated sp3 C—H Bonds.
Authors: Maity Soham , Agasti Soumitra , Earsad Arif Mahammad , Hazra Avijit , Maiti Debabrata 
Published: December 2015

AbstractInsertion of a wide variety of alkynes and electron‐deficient olefins into sp3 C‐H bonds of pivalic acid amides and related substrates provides the corresponding mono‐ and bis alkylated products.
ChemInform Abstract: Copper‐Catalyzed C—C Bond‐Forming Transformation of CO2 to Alcohol Oxidation Level: Selective Synthesis of Homoallylic Alcohols from Allenes, CO2, and Hydrosilanes.
Authors: Tani Yosuke , Kuga Kazunari , Fujihara Tetsuaki , Terao Jun , Tsuji Yasushi 
Published: December 2015

AbstractReaction and work‐up conditions for the regioselective transformation of various 1‐substituted, 1,1‐ and 1,3‐disubstituted allenes with carbon dioxide to homoallyl alcohol derivatives are developed which tolerate numerous functional groups.
ChemInform Abstract: Phosphine‐Free NiBr2‐Catalyzed Synthesis of Unsymmetrical Diaryl Ketones via Carbonylative Cross‐Coupling of Aryl Iodides with Ph3SnX (X: Cl, OEt).
Authors: Iranpoor Nasser , Firouzabadi Habib , Etemadi‐Davan Elham 
Published: December 2015

AbstractPh3SnCl and Ph3SnOEt are introduced as a new source of phenyl nucleophiles in the carbonylative Stille cross‐coupling reaction with aryl iodides to give unsymmetrical diaryl ketones.
ChemInform Abstract: Heck Reactions Catalyzed by Ultrasmall and Uniform Pd Nanoparticles Supported on Polyaniline.
Authors: Yu Lei , Huang Yaping , Wei Zheng , Ding Yuanhua , Su Chenliang , Xu Qing 
Published: December 2015

AbstractThe ligand‐free and heterogeneous catalyst is environmentally friendly and shows ultrahigh catalytic activity in Heck cross‐coupling reactions under mild reaction conditions.
ChemInform Abstract: A Family of Low Molecular‐Weight, Organic Catalysts for Reductive C—C Bond Formation.
Authors: Shaaban Saad , Jolit Anais , Petkova Desislava , Maulide Nuno 
Published: December 2015

Abstract4‐Aminomorpholine is established as a versatile catalyst for the 2‐arylation of 5‐membered heterocycles, the α‐arylation of aryl and alkyl ketone derivatives as well as the arylation of quinone which are each performed using aryldiazonium salts as the arene source.
ChemInform Abstract: Nano‐Copper Catalyzed Highly Regioselective Synthesis of 2,4‐Disubstituted Pyrroles from Terminal Alkynes and Isocyanides.
Authors: Tiwari Dipak Kumar , Pogula Jaya , Sridhar B. , Tiwari Dharmendra Kumar , Likhar Pravin R. 
Published: December 2015

AbstractThe copper‐catalyzed cycloaddition of aromatic alkynes (I) with 2‐isocyanoacetate (II) leads to 4‐aryl‐1H‐pyrrole‐2‐carboxylates (III).
ChemInform Abstract: Synthesis of (Arylamido)pyrrolidinone Libraries Through Ritter‐Type Cascade Reactions of Dihydroxylactams.
Authors: Wu Peng , Petersen Michael Aaxman , Petersen Rico , Rasmussen Martin Ohsten , Bonnet Karine , Nielsen Thomas E. , Clausen Mads H. 
Published: December 2015

AbstractThe Ritter‐type reaction of arylnitriles and N‐acyliminium ions, generated in situ from dihydroxy‐γ‐lactams gives tetrahydropyrrolooxazolones in excellent yields.
ChemInform Abstract: Synthesis of New 2,3‐Disubstituted 4‐Chloro‐1‐hydroxyindoles.
Authors: Park Yeon Kyeong , Kim Hyejin , Kim Dong Sun , Cho Hyunsung , Moon Aree , Jeong Choonsik , Yoon Hye‐Ran , Lee Sang Hyup 
Published: December 2015

AbstractTitle compounds (VII) are prepared by reaction of conjugate nitro ketoester (V) with various thiol and alcohol nucleophiles by the action of stannous chloride dihydrate through the unique processes of reduction of nitro group, intramolecular condensation, and addition of nucleophiles in one pot, to provide multisubstituted 1‐hydroxyindoles.
ChemInform Abstract: Rhodium(III)‐Catalyzed Oxidative Bicyclization of 4‐Arylbut‐3‐yn‐1‐amines with Internal Alkynes Through C—H Functionalization.
Authors: Pi Rui , Zhou Ming‐Bo , Yang Yuan , Gao Cai , Song Ren‐Jie , Li Jin‐Heng 
Published: December 2015

AbstractA new Rh‐catalyzed reaction of 4‐arylbut‐3‐yn‐1‐amines (I) with symmetrically 1,2‐disubstituted acetylenes (II) gives rise to cross‐bicyclization products (III), whilst the use of unsymmetrically disubstituted alkynes (IV) leads to a mixture of regioisomers (V) and (VI).
ChemInform Abstract: Direct Azidation of Allylic/Benzylic Alcohols and Ethers Followed by the Click Reaction: One‐Pot Synthesis of 1,2,3‐Triazoles and 1,2,3‐Triazole Moiety Embedded Macrocycles.
Authors: Babu Naveen Srinivasarao Arulananda , Aslam Nayyar Ahmad , Sandhu Akshey , Singh Dharmendra Kumar , Rana Ameet 
Published: December 2015

AbstractThe method is applied in the construction of triazole moieties in macrocycles, e.
ChemInform Abstract: Expedient Access to 2,3‐Dihydropyridines from Unsaturated Oximes by Rh(III)‐Catalyzed C—H Activation.
Authors: Romanov‐Michailidis Fedor , Sedillo Kassandra F. , Neely Jamie M. , Rovis Tomislav 
Published: December 2015

AbstractThe cyclocondensation of α,β‐unsaturated O‐Piv‐substituted oximes with 1,1‐disubstituted alkenes proceeds in the presence of a cationic Rh(III)‐precatalyst.
ChemInform Abstract: A Catalyst‐Free, One‐Pot, Three‐Component Approach for the Synthesis of 2‐[1‐Aryl‐2‐(azaaryl)ethyl]malononitriles via sp3 C—H Activation of 2‐Methyl Azaarenes.
Authors: Kumar Nandigama Satish , Rao L. Chandrasekhara , JagadeeshBabu N. , Dileep Kumar V. , Murthy U. S. N. , Meshram H. M. 
Published: December 2015

AbstractSome of the title compounds, e.g. (IV), (VI), and (IX) are identified as potent antibacterial agents.
ChemInform Abstract: Ring Transformations of 2‐Hydroxy‐(4‐chloro‐5H‐1,2,3‐dithiazol‐5‐ylideneamino)arenes.
Authors: Kalogirou Andreas S. , Michaelidou Sophia S. , Koyioni Maria , Koutentis Panayiotis A. 
Published: December 2015

AbstractThe thermolysis of pyridinol (I) leads to oxazolo[5,4‐b]pyridine‐2‐carbonitrile (II), whilst the treatment with a base gives oxazine (III).
ChemInform Abstract: Development of a Practical Synthesis of 7‐Bromo‐8‐methoxycarbonyl‐3,3‐dimethyl‐3,4‐dihydro‐1H‐quinoxalin‐2‐one.
Authors: Kudo Kazuhiro , Honda Takahiro , Yamamoto Noriyoshi 
Published: December 2015

AbstractAn optimized four‐step synthesis for the title compound (VII) is presented.
ChemInform Abstract: Synthesis of Functionalized Benzoxazines by Copper‐Catalyzed C(sp3)—H Bond Functionalization of Acetonitrile with Olefinic Amides.
Authors: Chu Xue‐Qiang , Xu Xiao‐Ping , Meng Hua , Ji Shun‐Jun 
Published: December 2015

AbstractVarious benzoxazine derivatives are synthesized by a new copper‐mediated oxycyanomethylation reaction of olefinic amides with acetonitrile.
ChemInform Abstract: Isolation and Characterization of Secondary Metabolites from Rhododendron microphyton.
Authors: Zhu Ya‐Zhu , Li Yan‐Hong , Liu Dan , Gao Ling‐Huan , Li Hong‐Mei , Li Rong‐Tao 
Published: December 2015

AbstractFour new iridoids, incarvoids D‐F, (I)‐(III), incarvoid B 9‐O‐β‐D‐glucopyranoside (V), and one new monoterpenoid, argutoid B (V) are isolated together with 14 known compounds.
ChemInform Abstract: Two Pairs of Enantiomeric Alkaloid Dimers from Macleaya cordata.
Authors: Sai Chun‐Mei , Li Da‐Hong , Xue Chun‐Mei , Wang Kai‐Bo , Hu Ping , Pei Yue‐Hu , Bai Jiao , Jing Yong‐Kui , Li Zhan‐Lin , Hua Hui‐Ming 
Published: December 2015

AbstractDiastereoisomeric alkaloid dimers are isolated from the aerial parts of Macleaya cordata.
ChemInform Abstract: Total Synthesis of the Proposed Structure of Pestalotioprolide A.
Authors: Tadpetch Kwanruthai , Jeanmard Laksamee , Rukachaisirikul Vatcharin 
Published: December 2015

AbstractAn asymmetric total synthesis of (I) is performed starting from D‐(+)‐gluconic acid δ‐lactone via Yamaguchi esterification and ring‐closing metathesis as the key steps.
ChemInform Abstract: Recent Progress in Luminescence Tuning of Ce3+ and Eu2+‐Activated Phosphors for pc‐WLEDs
Authors: Li Guogang , Tian Ying , Zhao Yun , Lin Jun 
Published: December 2015

AbstractReview: tuning strategies such as doping level control, cationic and/or anionic substitutions, crystal‐site engineering, or mixing of nanophases; 177 refs.
Multi‐layered simulations at the heart of workflow enactment on clouds
Authors: Ostermann Simon , Kecskemeti Gabor , Prodan Radu 
Published: December 2015

SummaryScientific workflow systems face new challenges when supporting Cloud computing, as the information on the state of the used infrastructures is much less detailed than before. Thus, organising virtual infrastructures in a way that not only supports the workflow execution but also optimises it for several service level objectives (e.g. maximum energy consumption limit, cost, reliability, availability) become reliant on good Cloud modelling and prediction information. While simulators were successfully aiding research on such workflow management systems, the currently available Cloud related simulation toolkits suffer from several issues (e.g. scalability and narrow scope) that hinder their applicability. To address these issues, this article introduces techniques for unifying two existing simulation toolkits by first analysing the problems with the current simulators, and then by illustrating the problems faced by workflow systems. We use for this purpose the example of the ASKALON environment, a scientific workflow composition and execution tool for cloud and grid environments. We illustrate the advantages of a workflow system with directly integrated simulation back‐end and how the unification of the selected simulators does not affect the overall workflow execution simulation performance. Copyright © 2015 John Wiley & Sons, Ltd.
Reaction Mechanism of 3,4‐Dinitrofuroxan Formation from Glyoxime: Dehydrogenation and Cyclization of Oxime
Authors: Peng Ya‐Jing , Jiang Yan‐Xue , Peng Xie , Liu Jian‐Yong , Lai Wei‐Peng 
Published: December 2015

AbstractThe reaction pathway of the formation of 3,4‐dinitrofuroxan from glyoxime is theoretically investigated under experimental conditions with 25 % nitric acid and dinitrogentetroxide reagents to clarify the mechanism of formation of a furoxan ring by glyoxime. The geometric configurations of minima and transition‐state species are optimized at the (U)B3LYP/6‐311++G** level. The CCSD(T) and CASSCF(10e,8o)/CASSCF(9e,8o) single‐point energy corrections at the same level are performed on top of the optimized geometries. A subsequent dynamic correlation by using NEVPT2/6‐311++G**‐level single‐point energy calculations based on the CASSCF results is also performed to obtain accurate energy values. The formation reaction is analyzed from two processes: glyoxime nitration and 3,4‐dinitroglyoxime (nitration product) oxidative cyclization. Calculation results indicate that the electrophilic substitution of nitronium ions from the protonated HNO3 and the abstraction of hydrogen ions by HNO3 molecules are requisites of glyoxime nitration. The formation of a furoxan ring from 3,4‐dinitroglyoxime involves two possible mechanisms: 1) oxydehydrogenation by NO2 molecules and the subsequent torsion of NO radical groups to form a ring and 2) the alternation of dehydrogenation and cyclization. The intermediates and transition states in both routes exhibit monoradical and diradical characteristics. Singlet and triplet reactions are considered for the diradical species. Results show that the singlet reaction mechanism is more favorable for cyclization than the triplet reaction. The formation of a furoxan ring from oxime is in accordance with the stepwise intermolecular dehydrogenation and intramolecular torsion to the ring.