Search results for " organic compounds"
showing 10 items of 171 documents
Accurate ab initio density fitting for multiconfigurational self-consistent field methods
2008
Using Cholesky decomposition and density fitting to approximate the electron repulsion integrals, an implementation of the complete active space self-consistent field (CASSCF) method suitable for large-scale applications is presented. Sample calculations on benzene, diaquo-tetra- μ -acetato-dicopper(II), and diuraniumendofullerene demonstrate that the Cholesky and density fitting approximations allow larger basis sets and larger systems to be treated at the CASSCF level of theory with controllable accuracy. While strict error control is an inherent property of the Cholesky approximation, errors arising from the density fitting approach are managed by using a recently proposed class of auxi…
Identification of Volatile Compounds in Blackcurrant Berries: Differences Among Cultivars
2021
Berries of blackcurrant are known to produce a strong flavor. Some previous studies have reported that a given cultivar of blackcurrant can produce berries with a specific profile of volatile compounds. For the Burgundy region in France, the Noir de Bourgogne cultivar is especially important because it is the main ingredient of a liquor with a designation of origin. The aim of the present study was to characterize the volatile fractions of berries from 15 cultivars in order to explore the possibility of using different cultivars for liquor production. The plants were cultivated under the same conditions and harvested in the same year. The volatile fractions of the harvested berries were ana…
Polarizability and optical rotation calculated from the approximate coupled cluster singles and doubles CC2 linear response theory using cholesky dec…
2004
A new implementation of the approximate coupled cluster singles and doubles CC2 linear response model using Cholesky decomposition of the two-electron integrals is presented. Significantly reducing storage demands and computational effort without sacrificing accuracy compared to the conventional model, the algorithm is well suited for large-scale applications. Extensive basis set convergence studies are presented for the static and frequency-dependent electric dipole polarizability of benzene and C60, and for the optical rotation of CNOFH2 and (−)-trans-cyclooctene (TCO). The origin-dependence of the optical rotation is calculated and shown to persist for CC2 even at basis set convergence. …
Phytoscreening as an efficient tool to delineate chlorinated solvent sources at a chlor-alkali facility
2017
Chlorinated ethenes (CE) are among the most common volatile organic compounds (VOC) that contaminate groundwater, currently representing a major source of pollution worldwide. Phytoscreening has been developed and employed through different applications at numerous sites, where it was generally useful for detection of subsurface chlorinated solvents. We aimed at delineating subsurface CE contamination at a chlor-alkali facility using tree core data that we compared with soil data. For this investigation a total of 170 trees from experimental zones was sampled and analyzed for perchloroethene (PCE) and trichloroethene (TCE) concentrations, measured by solid phase microextraction gas chromato…
Computation of conical intersections by using perturbation techniques
2005
Multiconfigurational second-order perturbation theory, both in its single-state multiconfigurational second-order perturbation theory (CASPT2) and multistate (MS-CASPT2) formulations, is used to search for minima on the crossing seams between different potential energy hypersurfaces of electronic states in several molecular systems. The performance of the procedures is tested and discussed, focusing on the problem of the nonorthogonality of the single-state perturbative solutions. In different cases the obtained structures and energy differences are compared with available complete active space self-consistent field and multireference configuration interaction solutions. Calculations on dif…
Control of VOC emissions from a flexographic printing facility using an industrial biotrickling filter.
2011
The study of an industrial unit of biotrickling filter for the treatment of the exhaust gases of a flexographic facility was investigated over a 2-year period with the objective to meet the volatile organic compound (VOC) regulatory emission limits. Increasing the water flow rate from 2 to 40 m3 h−1 improved the performance of the process, meeting the VOC regulation when 40 m3 h−1 were used. An empty bed residence time (EBRT) of 36 s was used when the inlet air temperature was 18.7 °C, and an EBRT as low as 26 s was set when the inlet temperature was 26.8 °C. During this long-term operation, the pressure drop over the column of the bioreactor was completely controlled avoiding clogging prob…
Fruit physical, chemical and aromatic attributes of early, intermediate and late apricot cultivars.
2010
BACKGROUND: In order to reach good fruit quality, apricots require a balance of sugars and acids as well as a strong apricot aroma. In this study, fruit quality of early, intermediate and late apricot cultivars was evaluated by measuring physical, chemical and olfactory attributes. Multivariate analysis of quality and aroma attributes was used to identify groups of similar cultivars and association with ripening season. RESULTS: Physical, chemical and aromatic attributes showed great variation amongcultivars but no relation to ripening season. Aromatic profiles (34 volatiles) of fruit tissues indicated qualitative and quantitative differences among cultivars. Ninfa and Mandorlon were riches…
Current density maps, magnetizability, and nuclear magnetic shielding tensors of bis-heteropentalenes. II. Furo-furan Isomers
2004
Magnetic susceptibility and nuclear magnetic shielding at the nuclei of bis-heteropentalenes formed by two furan units ([2,3-b], [3,2-b], [3,4-b], and [3,4-c] isomers) have been computed by several approximated techniques and a large Gaussian basis set to achieve near Hartree–Fock estimates. Ab initio models of the ring currents induced by a magnetic field normal to the molecular plane were obtained for the three isomeric systems of higher symmetry, showing that the π electrons give rise to intense diamagnetic circulation. The π currents are responsible for enhanced magnetic anisotropy and strong out-of-plane proton deshielding. The theoretical findings are used to build up a “diatropicity …
Associations of diet and lifestyle factors with common volatile organic compounds in exhaled breath of average-risk individuals.
2018
Background Detection of diseases via exhaled breath remains an attractive idea despite persisting gaps in understanding the origin of volatile organic compounds (VOCs) and their relationship with the disease of interest. Data on factors potentially influencing the results of breath analysis remain rather sparse and often controversial. In this study, we aimed to investigate the associations of common VOCs in exhaled breath of average-risk individuals with socio-demographic and lifestyle factors, medical conditions as well as diet. Methods Alveolar breath samples of 1447 men and women were collected in the morning after fasting and were analyzed using gas-chromatography linked with mass-spec…
Ex vivo emission of volatile organic compounds from gastric cancer and non-cancerous tissue
2018
The presence of certain volatile organic compounds (VOCs) in the breath of patients with gastric cancer has been reported by a number of research groups; however, the source of these compounds remains controversial. Comparison of VOCs emitted from gastric cancer tissue to those emitted from non-cancerous tissue would help in understanding which of the VOCs are associated with gastric cancer and provide a deeper knowledge on their generation. Gas chromatography with mass spectrometric detection (GC-MS) coupled with head-space needle trap extraction (HS-NTE) as the pre-concentration technique, was used to identify and quantify VOCs released by gastric cancer and non-cancerous tissue samples c…