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排序方式: 共有173条查询结果,搜索用时 31 毫秒
1.
M. Froese C. Champagne J. R. Crespo López-Urrutia S. Epp G. Gwinner A. Lapierre J. Pfister G. Sikler J. Ullrich J. Dilling 《Hyperfine Interactions》2006,173(1-3):85-92
The precision of atomic mass measurements in a Penning trap is directly proportional to the charge state q of the ion and,
hence, can be increased by using highly charged ions (HCI). For this reason, charge breeding with an electron beam ion trap
(EBIT) is employed at TRIUMF’s Ion Trap for Atomic and Nuclear science (TITAN) on-line facility in Vancouver, Canada. By bombarding
the injected and trapped singly charged ions with an intense beam of electrons, the charge state of the ions is rapidly increased
inside the EBIT. To be compatible with the on-line requirements of short-lived isotopes, very high electron beam current densities
are needed. The TITAN EBIT includes a 6 Tesla superconducting magnet and is designed to have electron beam currents and energies
of up to 5 A and 60 keV, respectively. Once operational at full capacity, most species can be bred into a He-like configuration
within tens of ms. Subsequently, the HCI are extracted, pass a Wien filter to reduce isobaric contamination, are cooled, and
injected into a precision Penning trap for mass measurement. We will present the first results and current status of the TITAN
EBIT, which has recently been moved to TRIUMF after assembly and commissioning at the Max-Planck-Institute (MPI) for Nuclear
Physics in Heidelberg, Germany. 相似文献
2.
A classical electrostatic polarization scheme using the additive distribution procedure has been applied to determine the longitudinal polarizability of an all-trans hexatriene molecule in an infinite stretched fiber. The parameters have been derived from ab initio CPHF/6-31G calculations and the electrostatic scheme has been validated via comparison with ab initio results on small clusters. Upon packing the polarizability of all-trans hexatriene increases by 7%. This small increase results from the balance between the enhancement of the polarizability due to collinear packing and the reduction associated with lateral packing. 相似文献
3.
Christopher Lombardi Dr. Richard P. Rucker Dr. Robert D. J. Froese Dr. Sepideh Sharif Prof. Pier Alexandre Champagne Prof. Michael G. Organ 《Chemistry (Weinheim an der Bergstrasse, Germany)》2019,25(62):14223-14229
The relative rates of arylation of primary alkylamines with different Pd-NHC catalysts have been measured, as have the relative rates of arylation of the secondary aniline product in an attempt to understand the key ligand design features necessary to have high selectivity for the monoarylated amine product. As the substituents on the N-aryl ring of the NHC increase in size, selectivity for monoarylation increases and this is further enhanced by chlorinating the back of the NHC ring. Computations have been performed on the catalytic cycle of this transformation in order to understand the selectivity obtained with the different catalysts. 相似文献
4.
Ahmed A. K. Mohammed Peter A. Limacher Benoît Champagne 《Journal of computational chemistry》2013,34(17):1497-1507
The finite field method, widely used for the calculation of static dipole polarizabilities or the first and second hyperpolarizabilities of molecules and polymers, is thoroughly explored. The application of different field strengths and the impact on the precision of the calculations were investigated. Borders could be defined and characterized, establishing a range of feasible field strengths that guarantee reliable numerical results. The quality of different types of meshes to screen the feasible region is assessed. Extrapolation schemes are presented that reduce the truncation error and allow to increase the precision of finite field calculations by one to three orders of magnitude. © 2013 Wiley Periodicals, Inc. 相似文献
5.
Damien Mahaut Dr. Aurélien Chardon Loïc Mineur Prof. Guillaume Berionni Prof. Benoît Champagne 《Chemphyschem》2021,22(19):1958-1966
The activation or heterolytic splitting of methane, a challenging substrate usually restricted to transition metals, has so far proven elusive in experimental frustrated Lewis pair (FLP) chemistry. In this article, we demonstrate, using density functional theory (DFT), that 1-aza-9-boratriptycene is a conceptually simple intramolecular FLP for the activation of methane. Systematic comparison with other FLP systems allows to gain insight into their reactivity with methane. The thermodynamics and kinetics of methane activation are interpreted by referring to the analysis of the natural charges and by employing the distortion-interaction/activation strain (DIAS) model. These showed that the nature of the Lewis base influences the selectivity over the reaction pathway, with N Lewis bases favoring the deprotonation mechanism and P bases the hydride abstraction one. The lower barrier of activation for 1-aza-9-boratriptycene and the higher products stability are due to a better interaction energy than its counterparts, itself due to electrostatic interactions with the methane moiety, favorable orbital overlaps allowed by the side-attack, and space proximity between the B and N atoms. 相似文献
6.
Dr. Aurélien Chardon Arnaud Osi Damien Mahaut Dr. Thu-Hong Doan Dr. Nikolay Tumanov Prof. Johan Wouters Dr. Luca Fusaro Prof. Benoît Champagne Prof. Guillaume Berionni 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2020,132(30):12502-12506
A highly bent triarylborane, 9-boratriptycene, was generated in solution by selective protodeboronation of the corresponding tetra-aryl boron ate complex with the strong Brønsted acid HNTf2. The iptycene core confers enhanced Lewis acidity to 9-boratriptycene, making it unique in terms of structure and reactivity. We studied the stereoelectronic properties of 9-boratriptycene by quantifying its association with small N- and O-centered Lewis bases, as well as with sterically hindered phosphines. The resultant Lewis adducts exhibited unique structural, spectroscopic, and photophysical properties. Beyond the high pyramidalization of the 9-boratriptycene scaffold and its low reorganization energy upon Lewis base coordination, quantum chemical calculations revealed that the absence of π donation from the triptycene aryl rings to the boron vacant pz orbital is one of the main reasons for its high Lewis acidity. 相似文献
7.
Buser M Frommhold L Gustafsson M Moraldi M Champagne MH Hunt KL 《The Journal of chemical physics》2004,121(6):2617-2621
Quantum line shape calculations of the rototranslational enhancement spectra of nitrogen-methane gaseous mixtures are reported. The calculations are based on a recent theoretical dipole function for interacting N(2) and CH(4) molecules, which accounts for the long-range induction mechanisms: multipolar inductions and dispersion force-induced dipoles. Multipolar induction alone was often found to approximate the actual dipole surfaces of pairs of interacting linear molecules reasonably well. However, in the case of the N(2)-CH(4) pair, the absorption spectra calculated with such a dipole function still show a substantial intensity defect at the high frequencies (>250 cm(-1)) when compared to existing measurements at temperatures from 126 to 297 K, much as was previously reported. 相似文献
8.
Bertone PF Champagne AE Powell DC Iliadis C Hale SE Hansper VY 《Physical review letters》2001,87(15):152501
The energy derived from the CN cycle at low stellar temperatures is regulated by the 14N(p,gamma)15O reaction. A previous direct measurement of this reaction has been interpreted as showing evidence for a subthreshold resonance which makes a major contribution to the reaction rate at low temperatures. This resonance, at E(c.m.) = -504 keV would correspond to the known Ex = 6793-keV state in 15O. We have measured a mean lifetime of 1.60(+0.75)(-0.72) fs (90% C.L.) for this state using the Doppler-shift attenuation method. This lifetime is a factor of 15 longer than that inferred from the (p,gamma) data and implies that the contribution of the subthreshold resonance is negligible. 相似文献
9.
Philippe d’Antuono Edith Botek Benoît Champagne Laetitia Maton Dorothée Taziaux Jean-Louis Habib-Jiwan 《Theoretical chemistry accounts》2010,125(3-6):461-470
1H and 13C NMR chemical shifts of coumarin derivatives have been determined using first principles approaches with and without accounting for the effects of the solvent and compared to experiment in order to assess their reliability. Good linear relationships are obtained between theory and experiment, which allows correcting the calculated values for systematic errors. This is particularly the case when using the PCM scheme to model the solvent effects because the δ values larger than 150 ppm are more difficult to reproduce. The final accuracy of the method amounts to about 1 ppm for 13C and 0.05 ppm for 1H. 相似文献
10.
Botek E d'Antuono P Jacques A Carion R Champagne B Maton L Taziaux D Habib-Jiwan JL 《Physical chemistry chemical physics : PCCP》2010,12(42):14172-14187
A joint theoretical-experimental investigation has been carried out to unravel the details of the complexation of cations by fluoroionophores based on coumarin 343 and to interpret the modifications in the ligand and also in the coumarin structural, electronic, magnetic, and vibrational properties. It is confirmed that C343-dea (1) complexes the cations by both the lactone and the amide oxygen atoms whereas for C343-crown (2) and C343-dibenzocrown (3), the cations are complexed by the oxygen atoms of the lactone as well as those of the crown ligand. These complexations induce geometric modifications, which are delocalized over the coumarin backbone and are related to electronic reorganizations that modify the spectroscopic signatures. This paper analyzes these signatures and shows how they are related as well as how they can be used to monitor the complexation process. Upon complexation, the UV-visible absorption spectra display a bathochromic shift of the most intense electronic transition; this shift is generally larger for the most flexible compound 1 as well as when complexing divalent cations. NMR spectra bear many signatures of the complexation, of which the most remarkable ones are the large shielding of C(1) and the large deshieldings of C(9) and C(16). Additional makers of complexation are highlighted in the IR vibrational spectra, in particular the bands associated with the lactone and amide CO vibrations, which are downshifted when the corresponding CO is involved in the complexation mode and, otherwise, upshifted. A high degree of consistency characterizes the different geometrical, electronic, magnetic, and vibrational signatures, which substantiates the assignment of the modes of complexation in 1-3. In addition, the agreement between the experimental data and the theoretical values is rather satisfactory, in that it at least enables us to interpret the spectral signatures. 相似文献