Search results for "etica."

Classical and reverse substituent effects in meta- and para-substituted nitrobenzene derivatives

2017

Electron-accepting properties of the nitro group were studied in a series of meta- and para-X-substituted nitrobenzene derivatives (X = NMe2, NH2, OH, OMe, CH3, H, F, Cl, CF3, CN, CHO, COMe, CONH2, COOH, COCl, NO2, NO). For this purpose Hammett-like approaches were applied based on quantum chemistry modeling; the B3LYP/6-311++ G(d,p) method was used. The substituent effect (SE) was characterized by the mutually interrelated descriptors: the charge of the substituent active region, cSAR(X), and substituent effect stabilization energy, SESE, as well as substituent constants, σ. Classical SE is realized by dependences of the structural parameters of the nitro group (ONO angle and NO bond lengt…

Titanocene Selenide Sulfides Revisited: Formation, Stabilities, and NMR Spectroscopic Properties

2019

[TiCp2S5] (phase A), [TiCp2Se5] (phase F), and five solid solutions of mixed titanocene selenide sulfides [TiCp2SexS5−x] (Cp = C5H5−) with the initial Se:S ranging from 1:4 to 4:1 (phases B–E) were prepared by reduction of elemental sulfur or selenium or their mixtures by lithium triethylhydridoborate in thf followed by the treatment with titanocene dichloride [TiCp2Cl2]. Their 77Se and 13C NMR spectra were recorded from the CS2 solution. The definite assignment of the 77Se NMR spectra was based on the PBE0/def2-TZVPP calculations of the 77Se chemical shifts and is supported by 13C NMR spectra of the samples. The following complexes in varying ratios were identified in the CS2 solutions of …

1,2,6-Thiadiazine 1-Oxides: Unsaturated Three-Dimensional S,N-Heterocycles from Sulfonimidamides.

2020

Unprecedented three-dimensional 1,2,6-thiadiazine 1-oxides have been prepared by an aza-Michael-addition/cyclization/condensation reaction sequence starting from sulfonimidamides and propargyl ketones. The products have been further functionalized by standard cross-coupling reactions, selective bromination of the heterocyclic ring, and conversion into a β-hydroxy substituted derivative. A representative product was characterized by single-crystal X-ray structure analysis. peerReviewed

Spherical Top Theory and Molecular Spectra

2011

In this article, we present an overview of the present state of the art of the theory of high-resolution spherical-top spectra in the framework of the effective Hamiltonian approach. We describe the specific features of this class of molecules to explain the basic concepts of the theoretical methods used for the analysis (line positions and intensities) and the simulation of absorption (including pure rotation) and Raman spectra of such species. The non conventional formalism that we use is essentially based on irreducible tensor methods and is especially adapted to computational treatments and global analyses of complex interacting band systems. We give examples concerning mainly methane (…

CO(2)-water supercritical mixtures: Test of a potential model against neutron diffraction data

2007

Abstract A neutron diffraction experiment on supercritical mixtures of water and CO 2 at two concentrations is presented. Data are analyzed within the EPSR framework and the water–water and water–CO 2 radial distribution functions are compared with those calculated by a Molecular Dynamics simulation performed by using the TIPS2 and EPM-M potential models for water and CO 2 respectively. It is found that the Molecular Dynamics simulation reproduces the overall shape of the site–site radial distribution functions, although missing a few subtle changes brought along when the CO 2 concentration is increased.

MUV: A Game to Encourage Sustainable Mobility Habits

2019

This working paper investigates the question of changing people mobility towards more sustainable habits involving them in an engaging gameplay. The work is performed within MUV H2020 research and innovation action. The game design, definition and features have been co-created through the involvement of different citizens and stakeholders in six European neighbourhoods. The paper discusses the game design as resulting from co-creation and co-design experiences with each neighbourhood communities involved in initial phases. The paper argues that the local co-design activities have influenced the game definition, together with the community engagement approach. The MUV gameplay approach resul…

The Jäntti approach to adsorption with increasing gas pressure

2002

Jäntti introduced a method of calculating equilibrium adsorption from measurements where the pressure of the gas was varied in a stepwise manner. His aim was to shorten the time necessary for a given measurement. The method was applied to gas/solid systems in which simple adsorption processes occurred and where the number of adsorption sites was infinite. The present paper discusses the case where no adsorption is possible on an already occupied site (Langmuir isotherm) while the number of positions available for adsorption is considered limited. The advantages of using a gas pressure that increases linearly with time are evident for studies with this limitation. It is shown that such meas…

Improvement of Raman Spectra of SAPO-5 by Chromium(III)-Induced Luminescence Quenching

1995

Impulsive excitation of high vibrational states in I2–Xe complex on the electronic ground state

2010

Abstract High vibrational states, up to ν  = 22, are excited and investigated on the ground electronic state of a 1:1 I 2 –Xe complex isolated in solid Kr using femtosecond CARS technique and spontaneous resonant Raman measurements. The results show that this system is a promising candidate for investigations of coherent control of bimolecular reactions by using vibrational wavepackets on the ground electronic state.

A Self-Contained Biometric Sensor for Ubiquitous Authentication

2007

This paper describes a real-life behavior framework in simulation game based on Probabilistic State Machine (PSM) with Gaussian random distribution. According to the dynamic environment information, NPC can generate behavior planning autonomously associated with defined FSM. After planning process, we illuminate Gaussian probabilistic function for real-life action simulation in time and spatial domains. The expected value of distribution is estimated during behavior planning process and variance is determined by NPC personality in order to realize real life behavior simulation. We experiment the framework and Gaussian PSM on a restaurant simulation game. Furthermore we give some suggestions…