Search results for "DF"

Disorder in the crystals of trans-4-fluoroazoxybenzene. Synthesis, spectral properties, crystal structures and DFT calculations

2005

Abstract Two crystals of trans-4-fluoroazoxybenzene were obtained using two different methods. Oxidation of 4-fluoroazobenzene provided crystals of trans-4-fluoroazoxybenzene (I) consisting of two isomers; 51% α (ONN) and 49% β (NNO) isomer. From trans-amino-azoxybenzenes in Schiemann reaction it were obtained crystals of trans-4-fluoro-NNO-azoxybenzenes (II, β isomer) containing 4.7% of the α-isomer according to the HPLC analysis. The crystal structures of I and II were determined by the X-ray diffraction method. In the crystal I two nitrogen atoms of azoxy bridge and fluorine atom are disordered. In the crystal II, there are two independent molecules of trans-4-fluoroazoxybenzene; the mol…

Crystal and molecular structure studies of (Z)-N-methyl-C-4-substituted phenyl nitrones by XRD, DFT, FTIR and NMR methods

2017

Abstract (Z)-N-methyl-C-4-substituted phenyl nitrones –O+N(Me)=C(H)R (Z-2a R = 4-ClC6H4, Z-2b R = 4-NO2C6H4, Z-2c R = 4-CH3OC6H4) were synthesized and characterized by elemental analyses, FTIR, 1H, 13C and DEPT-135 NMR spectroscopy and also by single crystal X-ray diffraction (in the case of Z-2a and Z-2b). The geometries of the nitrone molecules Z-2a, Z-2b and Z-2c and their E-isomers; (E)-N-methyl-C-4-chlorophenyl nitrone E-2a, (E)-N-methyl-C-4-nitrophenyl nitrone E-2b and (E)-N-methyl-C-4-methoxyphenyl nitrone E-2c were optimized using density functional theory (DFT) at the B3LYP/6-311++G(d,p) level of theory. The theoretical vibrational frequencies obtained by DFT calculations are in go…

RDF2NμSMV: Mapping Semantic Graphs to NμSMV Model Checker

2011

International audience; The most frequently used language to represent the semantic graphs is the RDF (W3C standard for meta-modeling). The construction of semantic graphs is a source of numerous errors of interpretation. The processing of large semantic graphs is a limit to the use of semantics in current information systems. The work presented in this paper is part of a new research at the border between two areas: the Semantic Web and the model checking. For this, we developed a tool, RDF2NμSMV, which converts RDF graphs into NμSMV language. This conversion aims checking the semantic graphs with the model checker NμSMV in order to verify the consistency of the data. To illustrate our pro…

INSIGHTS WITHIN APR PROCESS USING VDW-DF FUNCTIONAL

2014

Computational modelling of boron nitride nanostructures based on density-functional tight-binding

2014

Boorinitridin (BN) nanorakenteet ovat sekä rakenteellisesti että lujuusominaisuuksiensa puolesta hyvin samankaltaisia vastaavien hiilirakenteiden kanssa. Suurimpana erona on BN:n sähköinen eristävyys kun taas hiilirakenteet ovat johteita tai puolijohteita. BN onkin hyvin lupaava nanomateriaali ja sille on odotettavissa sovelluksia muun muassa muiden nanorakenteiden suojaajana ja komposiittimateriaalien nanokudosaineena. BN:n nanorakenteiden ominaisuuksia tutkitaan laskennallisesti yleensä joko tiheysfunktionaaliteorialla (DFT) tai tiukan sidoksen (TB) malleilla. Ensin mainittu on tarkka mutta laskennallisesti vaativa, kun taas jälkimmäinen on laskennallisesti kevyt mutta epätarkka. Tässä ty…

Understanding the crowdfunding phenomenon and its implications for sustainability

2019

Abstract Nonetheless the large body of knowledge rapidly accumulated on crowdfunding as well as the growing relevance of this phenomenon for sustainability, there are very few studies on the role of crowdfunding for sustainability-oriented projects, and many related issues are still far from being fully understood. This signalises a clear need for unveiling the main dynamics of the relationship between crowdfunding and sustainability, and also opening up useful directions for future research on this relationship. To conceptualize the implications of crowdfunding for sustainability, we propose and use a framework, encompassing five dimensions, namely the project creator, the backers, the cam…

Assessing, measuring and modelling erosion in calanchi areas: A review

2016

Calanchi are erosion landforms characterised by a heavily dissected terrain with steep, unvegetated slopes and channels with a dendritic pattern, which rapidly incise and extend headwards. Recent literature focusing on badland systems highlights their similarity with other larger fluvial landforms, stating that these behave as a full size laboratory, due to their rapid development in space and time and to the diversity of geomorphic processes involved. In this paper, a brief review of the most important results on badland research is firstly presented. Then, the morphometric similarity between calanchi and other erosion landforms is discussed. Finally, models quantitatively relating the vol…

Effects of tinnitus on postural control and stabilization: A pilot study

2015

Introduction: The aim of this study was to evaluate the tinnitus's impacts on postural control. Material and methods: Sixty-six subjects (age: 46,71 ± 15,12 years, height 166,32 ± 8,88 cm, weight 64,85 ± 12,57 kg) with idiopathic tinnitus were recruited for the study and were tested. Each subject underwent to ‘Romberg test’, ‘Static balance’ and ‘posture analysis’. Static balance and posture analysis were performed two times, with open and close eyes, and were measured through the FreeMed posturography system. Results: showed that subjects had worse Baropodometric performances respect to benchmarks; moreover according to literature the results show that these patients had significant differ…

Comparison of posturographic parameters between young taekwondo and tennis athletes

2018

[Purpose] Physical activity can influence the development of postural control and balance. Therefore, the aim of study was to use posturography assessment to compare balance control on the Romberg test between athletes in two very different sports, taekwondo and tennis. [Participants and Methods] Twenty-nine young athletes participated in the study, 11 forming the taekwondo group and 18 the tennis group. Posturography was performed using the FreeMed system (Sensor Medica). Between-group differences were evaluated using unpaired Student’s t-test. [Results] There was a significance between-group difference in the centre of pressure and the ellipse surface area with no between-group difference…

BIODIVERSITA’ DELLE COMUNITA’ BATTERICHE IN UN SUOLO SOTTOPOSTO A BIORISANAMENTO IN MICROCOSMO

2021

Gli idrocarburi (HC) sono uno dei principali inquinanti ambientali. Una tecnologia promettente per il trattamento di siti contaminati si basa sulla biodegradazione degli inquinanti da parte di popolazioni microbiche capaci di utilizzare HC come fonte di carbonio ed energia (Biorisanamento). La necessità di risanare siti contaminati richiede da una parte la caratterizzazione delle comunità microbiche coinvolte nella biodegradazione, dall’altra lo sviluppo di interventi volti a migliorare il potenziale metabolico dei microrganismi degradatori. La nostra attività di ricerca ha avuto come obiettivo quello di caratterizzare e analizzare la biodiversità di comunità microbiche di un suolo contamin…