Search results for " Hydrogen"

Halogen-Bonded Co-Crystals of Aromatic N-oxides : Polydentate Acceptors for Halogen and Hydrogen Bonds

2017

The C-ethyl-2-methylresorcinarene (1) forms 1:1 in-cavity complexes with aromatic N,N′-dioxides, only if each of the aromatic rings has an N−O group. The structurally different C-shaped 2,2′-bipyridine N,N′-dioxide (2,2′-BiPyNO) and the linear rod-shaped 4,4′-bipyridine N,N′-dioxide (4,4′-BiPyNO) both form 1:1 in-cavity complexes with the host resorcinarene in C4v crown and C2v conformations, respectively. In the solid state, the host–guest interactions between the 1,3-bis(4-pyridyl)propane N,N′-dioxide (BiPyPNO) and the host 1 stabilize the unfavorable anti-gauche conformation. Contrary to the N,N′-dioxide guests, the mono-N-oxide guest, 4-phenylpyridine N-oxide (4PhPyNO), does not form an…

Multifacial Recognition in Binary and Ternary Cocrystals from 5-Halouracil and Aminoazine Derivatives

2018

A systematic analysis using single crystal X-ray diffraction was performed to explore the role exerted by potential intercomponent proton-transfer reactions in the supramolecular structures of A–B cocrystals formed by 5-haloderivatives of uracil (A), coupled with 2-aminoadenine simulants (aminoazines, B). Twelve new heterodimers were synthesized in different stoichiometries and cocrystallized by solvent cogrinding followed by solution crystallization. In the binary cocrystals, uracil or 1-methyluracil with halide modification at the 5 position (F, Cl, Br, I) was coupled with amino-aromatic N-heterocycles (melamine, 2,4,6-triaminopyrimidine, 2,6-diaminopyridine) as a multivalent site for pyr…

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) …

Liquid Structure Scenario of the Archetypal Supramolecular Deep Eutectic Solvent: Heptakis(2,6-di-O-methyl)-β-cyclodextrin/levulinic Acid

2023

The concept of supramolecular solvents has been recently introduced, and the extended liquid-state window accessible for mixtures of functionalized cyclodextrins (CDs) with hydrogen bond (HB) donor species, e.g., levulinic acid, led to the debut of supramolecular deep eutectic solvents (SUPRA-DES). These solvents retain CD’s inclusion ability and complement it with enhanced solvation effectiveness due to an extended HB network. However, so far, these promising features were not rationalized in terms of a microscopic description, thus hindering a more complete capitalization. This is the first joint experimental and computational study on the archetypal SUPRA-DES: heptakis- (2,6-di-O-methyl)…

Simulation studies of electronic transport in a-Si:H thin film solar cells

2009

The thin film solar cells in Hydrogenated Amorphous Silicon (a-Si:H) are attractive for cheaper production and used in ultra low cost, high volume applications but have a relatively lower electronic performance. These limitations are mainly due to properties of the a-Si:H and relies on the production technique. In this study we investigate the physical mechanisms which are on the basis of the electronic transport and their relation with the technological processes. The transport-simulation computer program ATLAS (Silvaco) has been used to examine the role of the mid gap defect density in determining the performance of a-Si:H p-i-n homojunction solar cell.

VUV-diagnostics of low temperature hydrogen plasmas

2015

Hydrogen plasma induced photoelectron emission from metal surfaces

2018

Low temperature hydrogen plasmas are strong sources of vacuum ultraviolet radiation. The properties of laboratory plasmas can be influenced by surface processes induced by photons with their energies exceeding the surface work function of the wall material. In this work, the plasma induced photoelectron emission has been studied with different ion sources. The emission depends on the mechanical design of the plasma device, plasma heating method and the discharge power (density). Parametric studies include the quantifying of the emission from different metal surfaces, commonly used as plasma facing materials in ion sources, as well as alkali metal covered surfaces. Experimental studies sugges…

MOBILITY OF MERCURY IN THE VOLCANIC/GEOTHERMAL AREA OF NISYROS (GREECE)

2017

Το καλοκαίρι του 2013, προσδιορίστηκαν οι συγκεντρώσεις υδραργύρου στο έδαφος και τον αέρα του ενεργού ηφαιστείου της Νισύρου (Ελλάδα), το οποίο ανήκει στο ενεργό ηφαιστειακό τόξο του νοτίου Αιγαίου. 102 δείγματα εδάφους συλλέχθηκαν και 2119 αναλύθηκαν για υδράργυρο με τη χρήση ψυχρού ατμού ατομικής απορρόφησης αναλυτή, σύμφωνα με τη μέθοδο ΕΡΑ 7473. Ταυτόχρονα, στα ίδια σημεία πραγματοποιήθηκαν συγκεντρώσεις υδραργύρου στον αέρα, με φορητό φασματοφωτόμετρο (Lumex RA- 915M). Οι τιμές των εδαφικών συγκεντρώσεων υδραργύρου κυμαίνονται από 0.023 έως 13.7 mg/g. Οι συγκεντρώσεις υδραργύρου στον αέρα έδειξαν υψηλότερες τιμές υποβάθρου στην περιοχή Λακκί της καλδέρας, μεταξύ 21 και 36 ng/m3 και μέ…

Conformational investigation of alpha,beta-dehydropeptides. IX. N-Acetyl-(E)-alpha,beta-methylamide: stereoelectronic properties from infrared and th…

1998

The Fourier transform infrared spectra of Ac-(E)-deltaAbu-NHMe were analyzed to determine the predominant solution conformation(s) of this (E)-alpha,beta-dehydropeptide-related compound and the electron density perturbation in its amide groups. The measurements were performed in dichloromethane and acetonitrile in the region of mode vs (N-H), amide I, amide II and vs (C(alpha)=Cbeta). The equilibrium geometrical parameters, calculated by a method based on the density functional theory with the B3LYP functional and the 6-31G* basis set, were used to support spectroscopic interpretation and gain some deeper insight into the molecule. The experimental and theoretical data were compared with th…