Search results for "molecule"
showing 10 items of 5162 documents
Varying chiral ratio of Pinic acid enantiomers above the Amazon rainforest
2023
Chiral chemodiversity plays a crucial role in biochemical processes such as insect and plant communication. However, the vast majority of organic aerosol studies do not distinguish between enantiomeric compounds in the particle phase. Here we report chirally specified measurements of secondary organic aerosol (SOA) at the Amazon Tall Tower Observatory (ATTO) at different altitudes during three measurement campaigns at different seasons. Analysis of filter samples by liquid chromatography coupled to mass spectrometry (LC-MS) has shown that the chiral ratio of pinic acid (C9H14O4) varies with increasing height above the canopy. A similar trend was recently observed for the gas-phase precursor…
Synthesis and characterization of sulfonamides containing 8-aminoquinoline and their Ni(II) complexes. Crystalline structures of the Ni complexes
2002
Reaction between 8-aminoquinoline and benzenesulfonyl, toluene-4-sulfonyl and naphthalene-2-sulfonyl chlorides in a basic medium leads to the formation of the corresponding sulfonamides. Reaction of these sulfonamides with Ni(II) salts leads to the formation of the corresponding complexes, with a NiL 2 stoichiometry. Determination of the crystalline structure by X-ray diffraction shows an octahedral environment for the Ni(II) ions, sulfonamides acting as bidentate ligands and two solvent molecules completing the octahedral coordination. The spectroscopic and magnetic properties of these compounds are also discussed.
A theoretical study of the 1B2u and 1B1u vibronic bands in benzene
2000
The two lowest bands, 1B2u and 1B1u, of the electronic spectrum of the benzene molecule have been studied theoretically using a new method to compute vibronic excitation energies and intensities. The complete active space (CAS) self-contained field (SCF) method (with six active π-orbitals) was used to compute harmonic force field for the ground state and the 1B2u and 1B1u electronic states. A linear approximation has been used for the transition dipole as a function of the nuclear displacement coordinates. Derivatives of the transition dipole were computed using a variant of the CASSCF state interaction method. Multiconfigurational second-order perturbation theory (CASPT2) was used to obtai…
Surface plasmon resonance signal enhancement based on erlotinib loaded magnetic nanoparticles for evaluation of its interaction with human lung cance…
2021
Abstract Surface plasmon resonance (SPR) sensor provides a very useful tool based on its label-free, real-time monitoring and low price properties. However, measurement of small molecules and extremely diluted analytes is difficult and therefore, signal enhancement is required. In the present study, signal enhancement of erlotinib conjugated magnetic nanoparticles (erlotinib-MNPs) compared to erlotinib was evaluated via their interaction with overexpressed epidermal growth factor receptor on human lung cancer cells (A549 cell line) surface using SPR sensor at three temperature levels. The attained results showed an average signal amplification of about 2.5-fold for MNP-erlotinib interaction…
Quantum-chemical determination of Born–Oppenheimer breakdown parameters for rotational constants: the open-shell species CN, CO+ and BO
2013
The quantum-chemical protocol for computing Born-Oppenheimer breakdown corrections to rotational constants in the case of diatomic molecules is extended to open-shell species. The deviation from the Born-Oppenheimer equilibrium rotational constant is obtained by considering three contributions: the adiabatic correction to the equilibrium bond distance, the electronic contribution to the moment of inertia requiring the computation of the rotational g-tensor, and the so-called Dunham correction. Values for the Born-Oppenheimer breakdown parameters of CN, CO+, and BO in their (2)sigma(+) electronic ground states are reported based on coupled-cluster calculations of the involved quantities and …
Microbiology and atmospheric processes: research challenges concerning the impact of airborne micro-organisms on the atmosphere and climate
2011
Cet article a fait l'objet d'une discussion dans "Morris, C. E., Sands, D. C., Bardin, M., Jaenicke, R., Vogel, B., Leyronas, C., Ariya, P. A., and Psenner, R.: Microbiology and atmospheric processes: an upcoming era of research on bio-meteorology, Biogeosciences Discuss., 5, 191-212, doi:10.5194/bgd-5-191-2008, 2008."; International audience; For the past 200 years, the field of aerobiology has explored the abundance, diversity, survival and transport of micro-organisms in the atmosphere. Micro-organisms have been explored as passive and severely stressed riders of atmospheric transport systems. Recently, an interest in the active roles of these micro-organisms has emerged along with prop…
Ferromagnetic coupled μ-phenoxo-μ-carboxylato heterodinuclear complexes based on the Cr(salen) moiety: Structural and magnetic characterization
2009
The synthesis, crystal structure, and magneto-chemical characterization of two new unprecedented μ-phenoxo-μ-carboxylato heterodinuclear complexes based on the Cr(salen) moiety (salen = N,N′-bis(salicylidene)ethylenediamine), [MII(O2C(CH3)3)(OH2)2(μ-O2C(CH3)3)(μ-salen)CrIII(O2C(CH3)3)], M = Ni (2), Co(3) are reported. The dinuclear complexes were obtained starting from the mononuclear trans-[Cr(salen)(CN)2]PPh4 (1), whose crystal structure is also reported. They show a trans arrangement of the Cr(salen) unit, bridging through the phenolate O atoms to a second metal center. An additional μ2-O2-carboxylato bridge and a further monodentating carboxylate ligand complete the roughly octahedral C…
Nuclear anapole moment interaction in BaF from relativistic coupled-cluster theory
2018
We present high accuracy relativistic coupled cluster calculations of the P-odd interaction coefficient $W_A$ describing the nuclear anapole moment effect on the molecular electronic structure. The molecule under study, BaF, is considered a promising candidate for the measurement of the nuclear anapole moment, and the preparation for the experiment is now underway [Altunas et al., Phys. Rev. Lett. 120, 142501 (2018)]. Influence of various computational parameters (size of the basis set, treatment of relativistic effects, and treatment of electron correlation) on the calculated $W_A$ coefficient is investigated and a recommended value of 147.7 Hz with an estimated uncertainty of 1.5% is prop…
A direct study of the vibrational bending effect in line mixing: The hot degenerate 11(1)0<-01(1)0 transition of CO2
1997
0022-4073; The study of the isotropic Raman Q-branch of a hot band Pi <-- Pi allows one to establish a direct connection between the vibration-rotation angular momentum coupling and the resulting spectra. Due to the l-doubling, the Q-branch is split into two subbranches characterized by either even or odd rotational quantum number j. The vibrational bending reduces the rotational transfer rates inside each of these subbranches by a factor of about two and induces an inter-subbranch coupling. The expected propensity rule towards conservation of the parity index for high rotational levels is well observed. Calculated spectra are in excellent agreement with CARS experiments for the nu(1) + nu(…
Impact of t-PA administration on brain BDNF levels in physiological conditions and in circulating BDNF levels in ischemic conditions : Human and anim…
2014
Our objective was to test the hypothesis that the beneficial effect of the administration of the recombinant form of tissue plasminogen activator (rt-PA) in ischemic stroke patient not only results from its fibrinolytic activity but also from its ability to increase brain-derived neurotrophic factor (BDNF) in the brain. To this end, we conducted an initial study to evaluate the effect of rt-PA on brain BDNF levels in healthy animals. In a second study, we investigated the effect of rt-PA on serum BDNF levels in ischemic stroke patients and in animals subjected to permanent focal cerebral ischemia. Blood samples were obtained from patient on admission (D0), D1, D7 and D90 after stroke and in…