Search results for "surface analysis"
showing 10 items of 48 documents
Crystal structure and Hirshfeld surface analysis of 3-oxours-12-ene-27a,28-dioic acid (quafrinoic acid)
2017
The title compound, known as quafrinoic acid, is a pentacyclic triterpene isolated from Nauclea Pobeguinii. The compound is composed of five fused six-membered rings and the molecular conformation is stabilized by intramolecular C—H⋯O interaction, forming S6 and S8 rings.
Recent changes in measured wind in the NE Atlantic and variability of correlation with NAO
2010
The paper deals with wind measurements, recorded since the 1950s, at twelve meteorological stations along a transect near the westernmost European border, between 64° and 44° N. Extreme wind speed tends to decrease sharply near the northern boundary (at Reykjavick), near the middle of the study area (at Shannon and Valentia) and near the southern boundary (at Brest and Cap Ferret), to increase at Thorshavn, with less significant trends at the other stations. Average wind speeds confirm the above tendencies, with an additional increasing speed at Lerwick, Kirkwall, Malin Head, Belle-Ile and Cap Ferret. To compare changes in wind activity, the data have been subdivided into three periods: unt…
Initial stages of metal oxides thin films growth by MOCVD: physicochemical characterisation of the film/substrate interface
2006
The initial stages of Metalorganic Chemical Vapour Deposition (MOCVD) of TiO2 thin films on Si(100) were studied in situ by surface analyses (XPS, ARXPS, AES). An original experimental set-up was built for this purpose and developed. Information obtained from these in situ experiments was completed by ex situ characterisations (HRTEM, SIMS, GIXRD...).The formation of an interfacial SiOy<2 layer resulting of the interaction of the precursor Ti(OCH(CH3)2)4 with the substrate takes place before the formation of stoichiometric TiO2 and leads to the presence of carbon at the interface. At the deposition temperature, 675 °C, silicon diffusion within the TiO2 external layer was also revealed. Conc…
X-Ray structure, Hirshfeld analysis and DFT studies of two new hits of triazolyl-indole bearing alkylsulfanyl moieties
2021
Two new hits of triazolyl-indole containing two different alkylsulfanyl analogues named tert-butyl 2-((4-amino-5-(1H-indol-2-yl)-4H-1,2,4-triazol-3-yl)thio)acetate 2, and ethyl 2-((4-amino-5-(1H-indol-2-yl)-4H-1,2,4-triazol-3-yl)thio)acetate 3 were synthesized via reaction of 4-amino-5-(1H-indol-2-yl)-1,2,4-triazol-3(2H)-thione 1 with tert-butyl bromoacetate and ethyl chloroacetate in the presence of base (Et3N). The molecular structure of 2, and 3 was confirmed by single-crystal X-ray diffraction and 1H/13C- NMR spectroscopic techniques. In compound 2, the molecular packing depends on significant O...H (9.3%), N...H (12.4%) and S...H (3.1%) as well as relatively weak C...H (14.1%), S...C (…
Bond and work ruptures in group counseling
2021
Objective: The aim of this study is to explore the immediate effects of group counseling ruptures. Group ruptures were defined as discrepancies between (1) the member’s bonding and working ratings in a session and the member’s average bonding and working across all sessions, (2) the member’s bonding and working in a session and the group-as-a-whole’s (across all members and sessions) bonding and working, and (3) the member’s average bonding and working across all sessions and the group-as-a-whole’s bonding and working. Method: Participants were 232 counseling students (199 women and 33 men; age: M = 22.78, SD = 3.51) who participated in one of 13, 7-session, interpersonal process groups. At…
Crystal structure and Hirshfeld surface analysis of (E)-3-(benzylideneamino)-5-phenylthiazolidin-2-iminium bromide
2020
The central thiazolidine ring of the title salt, C16H16N3S+center dot Br-, adopts an envelope conformation, with the C atom bearing the phenyl ring as the flap atom. In the crystal, the cations and anions are linked by N-H center dot center dot center dot Br hydrogen bonds, forming chains parallel to the b-axis direction. Hirshfeld surface analysis and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H center dot center dot center dot H (46.4%), C center dot center dot center dot H/H center dot center dot center dot C (18.6%) and H center dot center dot center dot Br/Br center dot center dot center dot H (17.5%) interactions.
Crystal structure, Hirshfeld surface analysis and electrostatic potential study of naturally occurring cassane-type diterpenoid Pulcherrimin C monohy…
2019
Single crystal X-ray diffraction analysis and Hirshfeld surface analysis of the title compound were carried out to analyse quantitatively the intermolecular interactions involved in the crystal packing. The electrostatic potential surface was generated over the Hirshfeld surface to visualize the potential active sites.
Crystal structure and Hirshfeld surface analysis of dimethyl (1R*, 3aS*, 3a(1)R*, 6aS*, 9R*, 9aS*)-3a(1),5,6,9a-tetrahydro-1H,4H,9H-1,3a:6a,9-diepoxy…
2019
The title diepoxyphenalene derivative, C17H18O6, comprises a fused cyclic system containing four five-membered rings (two dihydrofuran and two tetrahydrofuran) and one six-membered ring (cyclohexane). The five-membered dihydrofuran and tetrahydrofuran rings adopt envelope conformations, and the six-membered cyclohexane ring adopts a distorted chair conformation. Two methyl carboxylate groups occupy adjacent positions (2- and 3-) on a tetrahydrofuran ring. In the crystal, two pairs of C-H center dot center dot center dot O hydrogen bonds link the molecules to form inversion dimers, enclosing two R-2(2)(6) ring motifs, that stack along the a-axis direction and are arranged in layers parallel …
Crystal structure of (2E)-3-[4-(dimethylamino)phenyl]-1-(thiophen-2-yl)prop-2-en-1-one
2017
In the title chalcone-thiophene derivative, the dihedral angle between the aromatic and the thiophene rings is 11.4 (2)°. In the crystal, molecules are linked by C—H⋯O and C—H⋯S weak interactions along [100], forming rings of R22(8) graph-set motif, by C—H⋯O weak interactions along [010], forming C(6) chains, and by weak H(methyl–group)⋯Cg(thiophene ring) interactions into dimers; the crystal packing resembles a herringbone arrangement when viewed along [100]. A molecular docking calculation of the title compound with the neuraminidase enzyme was carried out.
Crystal structure and Hirshfeld surface analysis of 3-octyl-4-oxo-2,6-bis(3,4,5-trimethoxyphenyl)piperidinium chloride
2018
The title compound was synthesized by a one-pot Mannich condensation reaction. In the crystal, centrosymmetric dimers are linked into layers parallel to (011) by N—H⋯Cl and C—H⋯Cl hydrogen bonds. A Hirshfeld surface analysis indicates that O—H (20.5%) interactions make the largest contribution to the crystal packing.