Search results for "DF"
showing 10 items of 1699 documents
Intramolecular Hydrogen Bond, Hirshfeld Analysis, AIM; DFT Studies of Pyran-2,4-dione Derivatives
2021
Intra and intermolecular interactions found in the developed crystals of the synthesized py-ron-2,4-dione derivatives play crucial rules in the molecular conformations and crystal stabili-ties, respectively. In this regard, Hirshfeld calculations were used to quantitatively analyze the different intermolecular interactions in the crystal structures of some functionalized py-ran-2,4-dione derivatives. The X-ray structure of pyran-2,4-dione derivative namely (3E,3′E)-3,3′-((ethane-1,2-diylbis(azanediyl))bis(phenylmethanylylidene))bis(6-phenyl-2H-pyran-2,4(3H)-dione) was determined. It crystallized in the monoclinic crystal system and C2/c space group with unit cell parameters: a = 14.0869(4) …
Pūļa finansēšanas platformas "Projektubanka.lv" komunikācijas novērtējums
2018
Maģistra darba “Pūļa finansēšanas platformas “Projektubanka.lv” komunikācijas novērtējums” mērķis ir noskaidrot, ar kādiem komunikācijas kanāliem tiek uzrunāti projektu autori, un kādas mārketinga stratēģijas, komunikācijas kanālus izmanto projektu autori savām kampaņām, lai piesaistītu ieguldītājus. Maģistra darbs sastāv no teorētiskās literatūras apkopojuma, pētījumā izmantotās metodoloģijas apraksta un pētījuma rezultātu apkopojuma. Pamatojoties uz pētījumā iegūtajiem rezultātiem, darbā tika rastas atbildes uz izvirzītajiem pētnieciskajiem jautājumiem.
Le variazioni di forza applicate da giovani canoisti in funzione delle variazioni dell'angolo di lordosi lombare
2010
INTRODUZIONE E’ stato dimostrato che l’appiattimento dell’angolo di lordosi lombare unitamente a tensioni muscolari statiche sono cause principali di rischio nella degenerazione dei dischi intervertebrali e nell’insorgenza di dolore lombare. Nessuno studio in letteratura ha studiato i canoisti kayaker. In particolare abbiamo chiesto di applicare la tecnica e il movimento utilizzato da canoisti di elevata qualificazione a giovani atleti con un movimento abituale diverso, registrando le forze applicate alla pagaia. SCOPO DEL LAVORO Analisi delle variazioni di forza applicate dai canoisti kayaker alla pagaia in funzione delle variazioni dell’angolo di lordosi lombare. MATERIALI E METODI Abbiam…
First Ruthenium Complex of Glyoxalbis(N-phenyl)osazone (LNHPhH2): Synthesis, X-ray Structure, Spectra, and Density Functional Theory Calculations of …
2007
The first ruthenium complex containing the parent osazone ligand, glyoxalbis(N-phenyl)osazone (LNHPhH2), is reported. The complex (LNHPhH2)Ru(PPh3)2Cl2 (1) was characterized with mass, IR, 1H NMR, and UV−vis spectroscopy as well as with theoretical calculations. Density functional theory calculations on the model compound (LNHPhH2)Ru(PMe3)2Cl2 (2) reproduce the geometrical features observed for 1 and verify that it formally contains a ruthenium(II) metal center coordinated by a neutral osazone. Subsequent bonding analyses identify π-interactions between the occupied orbitals of the metal fragment and the LUMO of the osazone, which results in transfer of approximately 0.3 electrons from the …
Theoretical investigation of paramagnetic group 13 diazabutadiene radicals: insights into the prediction and interpretation of EPR spectroscopy param…
2006
The electronic structures and the spin density distributions of the group 13 1,4-diaza(1,3)butadiene (DAB) radicals [(R-DAB)2M]˙, [(R-DAB)MX2]˙ and {[(R-DAB)MX]2}˙˙ (M = Al, Ga, In; X = F, Cl, Br, I; R = H, Me, tBu, Ph) are studied using density functional theory at both non-relativistic and relativistic levels of theory. The calculations demonstrate that all systems share a qualitatively similar electronic structure and are primarily ligand centred π-radicals. The calculated metal, nitrogen and hydrogen hyperfine couplings are found to be independent of the identity of the R-group and the halogen atom. They are, however, dependent on the geometry and oxidation state of the metal centre. Bo…
Theoretical Investigation of Paramagnetic Diazabutadiene Gallium(III)−Pnictogen Complexes: Insights into the Interpretation and Simulation of Electro…
2005
The electronic structures and the spin density distributions of the paramagnetic gallium 1,4-diaza(1,3)butadiene (DAB) model systems {(tBu-DAB)Ga(I)[Pn(SiH3)2]}• and the related dipnictogen species {(tBu-DAB)Ga[Pn(SiH3)2]2}• (Pn = N, P, As) were studied using density functional theory. The calculations demonstrate that all systems share a qualitatively similar electronic structure and are primarily ligand-centered π-radicals. The calculated electron paramagnetic resonance (EPR) hyperfine coupling constants (HFCCs) for these model systems were optimized using iterative methods and were used to create accurate spectral simulations of the parent radicals {(tBu-DAB)Ga(I)[Pn(SiMe3)2]}• (Pn = N, …
Proton reduction by phosphinidene-capped triiron clusters
2021
Bis(phosphinidene)-capped triiron carbonyl clusters, including electron rich derivatives formed by substitution with chelating diphosphines, have been prepared and examined as proton reduction catalysts. Treatment of the known cluster [Fe3(CO)9(µ3-PPh)2] (1) with various diphosphines in refluxing THF (for 5, refluxing toluene) afforded the new clusters [Fe3(CO)7(µ3-PPh)2(κ2-dppb)] (2), [Fe3(CO)7(µ3-PPh)2(κ2-dppv)] (3), [Fe3(CO)7(µ3-PPh)2(κ2-dppe)] (4) and [Fe3(CO)7(µ3-PPh)2(µ-κ2-dppf)] (5) in moderate yields, together with small amounts of the corresponding [Fe3(CO)8(µ3-PPh)2(κ1-Ph2PxPPh2)] cluster (x = -C4H6-, -C2H2-, -C2H4-, -C3H6-, -C5H4FeC5H4-). The molecular structures of complexes 3 a…
An Automatic Ontology-Based Approach to Support Logical Representation of Observable and Measurable Data for Healthy Lifestyle Management: Proof-of-C…
2020
Background Lifestyle diseases, because of adverse health behavior, are the foremost cause of death worldwide. An eCoach system may encourage individuals to lead a healthy lifestyle with early health risk prediction, personalized recommendation generation, and goal evaluation. Such an eCoach system needs to collect and transform distributed heterogenous health and wellness data into meaningful information to train an artificially intelligent health risk prediction model. However, it may produce a data compatibility dilemma. Our proposed eHealth ontology can increase interoperability between different heterogeneous networks, provide situation awareness, help in data integration, and discover…
Plasma redox response of Sicilian Opuntia Ficus Indica juice in young physically active women.
2017
It is known amateur female athletes show an altered redox status [1] and the consumption of Opuntia Ficus Indica (OFI) decreases oxidative stress (OS) in healthy humans [2]. Therefore, the aim of this study was to investigate whether the supplementation with Sicilian OFI juice affected plasma redox balance following a maximal effort test in young physically active women . This study was randomized, double blind, placebo controlled and crossover design. Eight women (23.25±2.95 years old, weight of 54.13±9.05 kg, height of 157.75±0.66 cm and BMI of 21.69±0.66 kg/m2) were randomly divided into 2 groups and each group was supplied with either 50 ml OFI, diluted to 170 ml with water, or 170 ml …
Bifactor analysis and construct validity of the five facet mindfulness questionnaire (FFMQ) in non-clinical Spanish samples
2015
The objective of the present study was to examine the dimensionality, reliability, and construct validity of the Five Facet Mindfulness Questionnaire (FFMQ) in three Spanish samples using structural equation modeling (SEM). Pooling the FFMQ data from 3 Spanish samples (n = 1191), we estimated the fit of two competing models (correlated five-factor vs. bifactor) via confirmatory factor analysis. The factorial invariance of the best fitting model across meditative practice was also addressed. The pattern of relationships between the FFMQ latent dimensions and anxiety, depression, and distress was analyzed using SEM. FFMQ reliability was examined by computing the omega and omega hierarchical c…