Search results for "Benzene Derivative"
showing 10 items of 44 documents
Carbon nanorings: A challenge to theoretical chemistry
2006
High-level quantum-chemical methods show that the binding in the inclusion complex of hexamethylbenzene (HMB) in 6-cycloparaphenilacetylene (6-CPPA) cannot be explained only in terms of electrostatic interactions - caused by the polarization associated to curved Ï-conjugated systems - and the inclusion of dispersion forces is definitely needed. The theoretical description of van der Waals interactions is notoriously complicated and in fact some DFT methods cannot even predict the existence of the relatively small supramolecular nanoring studied here. However, ab initio MP2 calculations agree with experimental data and show that, in the considered complex, the HMB fragment is placed at the …
Novel Domino Oxidative Coupling: C−C Bond Formation Sequence to Highly Functionalized Dibenzo[a,c]cycloheptenes
2011
A domino sequence involving various MoCl(5)-mediated oxidations followed by trapping and supposed [3,3]-sigmatropic rearrangement provides a fast access to the full carbon skeleton of metasequirin-B. A variety of different moieties R(1) and R(2) are tolerated.
Hexasubstituted Benzenes with Ultrastrong Dipole Moments
2015
Hexasubstituted benzenes have been synthesized with the highest known dipole moments, as determined by dielectric spectroscopy and DFT methods. Based on the preparation of 4,5-diamino-3,6-dibromophthalonitrile, combined with a novel method to synthesize dihydrobenzimidazoles, these benzene derivatives have dipole moments in excess of 10 debye. Such dipole moments are desirable in ferroelectrics, nonlinear optics, and in organic photovoltaics. Structure determination was achieved through single-crystal X-ray crystallography, and the optical properties were determined by UV/Vis absorption and fluorescence spectroscopy.
Identification of lipophilic pollutants discharged from a Finnish pulp and paper mill.
1998
Lipophilic organic compounds originating from kraft pulping and papermaking were identified by straight gas chromatography/mass spectrometry (GC/MS) analyses. Samples analyzed included a primary clarifier effluent (PE) and a secondary clarifier effluent (SE) from the activated sludge treatment plant of a Finnish ECF-bleached (Elementally Chlorine Free) kraft pulp and paper mill. Liquid-liquid extraction composition of PE was compared with solid phase extraction (SPE) and dialysis of a semipermeable membrane device (SPMD) exposed to PE. Dichloromethane extracts of particulate material isolated from PE, sludges from both the primary and secondary clarifier, a sediment collected in the vicinit…
Prediction of Aquatic Toxicity of Benzene Derivatives to Tetrahymena pyriformis According to OECD Principles
2016
Background: Many QSAR studies have been developed to predict acute toxicity over several biomarkers like Pimephales promelas, Daphnia magna and Tetrahymena pyriformis. Regardless of the progress made in this field there are still some gaps to be resolved such as the prediction of aquatic toxicity over the protozoan T. pyriformis still lack a QSAR study focused in accomplish the OECD principles. Methods: Atom-based quadratic indices are used to obtain quantitative structure-activity relationship (QSAR) models for the prediction of aquatic toxicity. Our models agree with the principles required by the OECD for QSAR models to regulatory purposes. The database employed consists of 392 substitut…
Structural Approaches to Explain the Selectivity of COX-2 Inhibitors: Is There a Common Pharmacophore?
2000
The identification and characterisation of the isoenzyme cyclooxygenase 2 (COX-2) stimulated investigations to develop efficient non-steroidal anti-inflammatory drugs with reduced side effects compared to standard NSAIDs. This review will focus on the structural features needed to achieve COX-2 selectivity. Five structural classes can be identified together with a class bearing little or no resemblance to one another in their molecular structure. The most interesting point is the very distinct structure/activity relationship. On the one hand only minor modifications to a particular compound induce a drastic change in its COX selectivity and on the other hand the structural prerequisites in …
The Seasonality Impact of the BTEX Pollution on the Atmosphere of Arad City, Romania
2021
Benzene, toluene, and total BTEX (benzene, toluene, ethylbenzene, and xylene) concentrations registered for one year (2016) have been determined every month for one high-density traffic area. The assessment was performed in Arad City, Romania, to evaluate these pollutants and their influence on the inhabitants’ health. The contaminants were sampled using a static sampling method and analyzed by gas chromatography coupled with mass spectrometry. Benzene was the most dominant among the BTEX compounds—the average concentrations ranged from 18.00 ± 1.32 µg m−3 in December to 2.47 ± 0.74 µg m−3 in August. The average toluene concentration over the year was 4.36 ± 2.42 µg m−3 (with a maximum of 9…
Determining exhaust fumes exposure in chainsaw operations
2016
Abstract The objective of this study was to investigate the inhalation exposure of forest operators to polycyclic aromatic hydrocarbons (PAHs) and BTEX (benzene, toluene, ethylbenzene and total xylenes) contained in the exhaust fumes released from chainsaws and to suggest possible countermeasures. The study was carried out in four silvicultural treatments (coppice clearcut, conifer thinning, conifer pruning, and sanitary cut), using three types of chainsaw fuel (normal two-stroke petrol mix and two alkylate fuels). Eighty personal air samples were collected; IOM samplers combined with Amberlite XAD-2 sorbent tubes were used for collecting PAHs and Radiello® samplers were used for BTEX. Resu…
HPMA-Based Nanoparticles for Fast, Bioorthogonal iEDDA Ligation
2019
Contains fulltext : 216143.pdf (Publisher’s version ) (Open Access) Fast and bioorthogonally reacting nanoparticles are attractive tools for biomedical applications such as tumor pretargeting. In this study, we designed an amphiphilic block copolymer system based on HPMA using different strategies to introduce the highly reactive click units 1,2,4,5-tetrazines (Tz) either at the chain end (Tz-CTA) or statistical into the hydrophobic block. This reactive group undergoes a rapid, bioorthogonal inverse electron-demand Diels-Alder reaction (iEDDA) with trans-cyclooctenes (TCO). Subsequently, this polymer platform was used for the preparation of different Tz-covered nanoparticles, such as micell…
A novel approach to predict aquatic toxicity from molecular structure
2008
The main aim of the study was to develop quantitative structure-activity relationship (QSAR) models for the prediction of aquatic toxicity using atom-based non-stochastic and stochastic linear indices. The used dataset consist of 392 benzene derivatives, separated into training and test sets, for which toxicity data to the ciliate Tetrahymena pyriformis were available. Using multiple linear regression, two statistically significant QSAR models were obtained with non-stochastic (R2=0.791 and s=0.344) and stochastic (R2=0.799 and s=0.343) linear indices. A leave-one-out (LOO) cross-validation procedure was carried out achieving values of q2=0.781 (scv=0.348) and q2=0.786 (scv=0.350), respecti…