Search results for "Gas phase"

Performance of revised STO(1M)-3G basis set for prediction of 5-fluorocytosine chemical shifts.

2019

Nuclear shieldings and chemical shifts of 5-fluorocytosine (5FC) were predicted in the gas phase and DMSO solution modeled by polarizable continuum model using B3LYP density functional and revised STO(1M)-3G basis set. For comparison, eight arbitrary selected basis sets including STO-3G and medium-size Pople-type and larger dedicated Jensen-type ones were applied. The former basis sets were significantly smaller, but the calculated structural parameters, harmonic vibrational frequencies, were very accurate and close to those obtained with larger, polarization-consistent ones. The predicted 13 C and 1 H chemical shieldings of 5FC and cytosine, selected as parent molecule, were acceptable (ro…

Selective and Sensitive Chromogenic Detection of Cyanide and HCN in Solution and in Gas Phase

2013

Two triphenylmethane based chemodosimeters for selective and chromogenic sensing of cyanide anions in aqueous environments and of hydrogen cyanide in gas phase were prepared and studied.

First Study on Nihonium (Nh, Element 113) Chemistry at TASCA

2021

Frontiers in Chemistry 9, 753738 (2021). doi:10.3389/fchem.2021.753738

Gas phase infrared multiple photon dissociation spectra of positively charged sodium bis(2-ethylhexyl)sulfosuccinate reverse micelle-like aggregates

2011

The capability of infrared multiple photon dissociation (IRMPD) spectroscopy to gain structural information on surfactant-based supramolecular aggregates has been exploited to elucidate intermolecular interactions and local organization of positively charged sodium bis(2-ethylhexyl)sulfosuccinate (AOTNa) aggregates in the gas phase. A detailed analysis of the stretching modes of the AOTNa CO and SO(3)(-) head groups allows one to directly probe their interactions with sodium counterions and to gain insight in their organization within the aggregate. Similarities and differences of the IRMPD spectra as compared to the infrared absorption spectrum of micellized AOTNa in CCl(4) have been analy…

Significance of earthquake-related anomalies in fluids of Val D'Agri (southern Italy)

2001

Geochemical investigations carried out at the Campano–Lucano Apennine (Southern Italy) revealed the presence of fluids composed of a mixing between components of shallow and deep origin, where mantle-derived helium is also detectable. For the gas phase, the deep component is represented by both CH4 and CO2-rich gases, while the shallow one is N2-dominated. Coinciding with the 3 April 1996 ML=4.9 earthquake, the CH4-rich component mixed with the shallow, N2-dominated one at the Tramutola well (Val d’Agri), displaying wide variations in mixing proportions. In contrast, no significant modifications occurred in relation to the 1998 ML=5.5 event. According to the collected data, an earthquake-re…

Thermodynamics and Kinetics of Adsorption of Gaseous Single Cl/Br-VOCs of the Ethane Series onto Siliceous ZSM-5 at 25 °C. Prediction of the Adsorpti…

2001

This work deals with a thermodynamic and kinetic experimental study of adsorption of gaseous single Cl/Br-VOCs (1,2-dichloroethane, 1-bromo-2-chloroethane, and 1,2-dibromoethane) onto siliceous ZSM-5 at 25 °C. The adsorbed amounts, adsorption heats, and diffusivities were simultaneously obtained. The isotherms were of the type I and verified Henry's law in a very large domain of filling. The adsorption heats and the diffusivities of the brominated molecules displayed specific behaviors probably owing to a transport resistance. The comparison of the relative position of isotherms and the adsorption heats allowed us to predict that the competitive adsorption of their mixture would be similar …

Comparative Experimental and Theoretical Study of the Fe L-2,L-3-Edges X-ray Absorption Spectroscopy in Three Highly Popular, Low-Spin Organoiron Com…

2019

The occupied and unoccupied electronic structures of three highly popular, closed shell organoiron complexes ([Fe(CO)(5)], [(eta(5)-C5H5 )Fe(CO)(mu-CO)](2), and [(eta(5)-C5H5)(2)Fe]) have been theoretically investigated by taking advantage of density functional theory (DFT) calculations coupled to the isolobal analogy (Elian et al. Inorg. Chem. 1976, 15, 1148). The adopted approach allowed us to look into the relative role played by the ligand -> Fe donation and the Fe -> ligand back-donation in title molecules, as well as to investigate how CO- (terminal or bridging) and [(eta(5)-C5H5)](-)-based pi* orbitals compete when these two ligands are simultaneously present as in [(eta(5)-C5H…

The Kleiner Feldberg Cloud Experiment 1990. An overview

1994

An overview is given of the Kleiner Feldberg cloud experiment performed from 27 October until 13 November 1990. The experiment was carried out by numerous European research groups as a joint effort within the EUROTRAC-GCE project in order to study the interaction of cloud droplets with atmospheric trace constituents. After a description of the observational site and the measurements which were performed, the general cloud formation mechanisms encountered during the experiment are discussed. Special attention is given here to the process of moist adiabatic lifting. Furthermore, an overview is given regarding the pollutant levels in the gas phase, the particulate and the liquid phase, and som…

STUDIES ON ALKALY METAL HALIDES AGGREGATES IN GAS PHASE

2012

Light-Activated Sensitive Probes for Amine Detection

2017

Our new, simple, and accurate colorimetric method is based on diarylethenes (DAEs) for the rapid detection of a wide range of primary and secondary amines. The probes consist of aldehyde- or ketone-substituted diarylethenes, which undergo an amine-induced decoloration reaction, selectively to give the ring-closed isomer. Thus, these probes can be activated at the desired moment by light irradiation, with a sensitivity that allows the detection of amines at concentrations as low as 10exp−6 M in solution. In addition, the practical immobilization of DAEs on paper makes it possible to detect biogenic amines, such as cadaverine, in the gas phase above a threshold of 12 ppbv within 30 seconds. P…