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1.
Giang Truong Nguyen Prof. Dr. Liviu Ungur 《Chemistry (Weinheim an der Bergstrasse, Germany)》2022,28(30):e202200227
Employing radical bridges between anisotropic metal ions has been a viable route to achieve high-performance single-molecule magnets (SMMs). While the bridges have been mainly considered for their ability to promote exchange interactions, the crystal-field effect arising from them has not been taken into account explicitly. This lack of consideration may distort the understanding and limit the development of the entire family. To shed light on this aspect, herein we report a theoretical investigation of a series of N -radical-bridged diterbium complexes. It is found that while promoting strong exchange coupling between the terbium ions, the N -radical induces a crystal field that interferes destructively with that of the outer ligands, and thus reduces the overall SMM behavior. Based on the theoretical results, we conclude that the SMM behavior in this series could be further maximized if the crystal field of the outer ligands is designed to be collinear with that of the radical bridge. This conclusion can be generalized to all exchange-coupled SMMs. 相似文献
2.
Applying tight-binding approximation and spin pairing of like charge carriers in a pair of excitons created in a lattice, the possibility of forming a bound exciton-exciton state is studied. It is found that, provided there exists strong exciton-lattice interaction, such a bound state may be formed and its energy may lie within the valence band deforming the material into a crystalline solid with no energy gap. Lowering of the energy is calculated in naphthalene and anthracene crystals where some experimental results are known. The excess energy released after the formation of such bound state can be adequate, depending on the material, to desorb neutral atoms or eject of electrons from surfaces. 相似文献
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I. M. Lavit Nguyen Viet Trung 《Journal of Applied Mechanics and Technical Physics》2008,49(3):491-499
The thermoelastoplastic fracture mechanics problem of a thick-walled cylinder subjected to internal pressure and a nonuniform
temperature field is solved by the method of elastic solutions combined with the finite-element method. The correctness of
the solution is provided by using the Barenblatt crack model, in which the stress and strain fields are regular. The elastoplastic
problem of a cracked cylinder subjected to internal pressure and a nonuniform temperature field are solved. The calculation
results are compared with available data.
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Translated from Prikladnaya Mekhanika i Tekhnicheskaya Fizika, Vol. 49, No. 3, pp. 173–183, May–June, 2008. 相似文献
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Kinetics of the hydrogen abstraction reaction (*)CH(3) + CH(4) --> CH(4) + (*)CH(3) is studied by a direct dynamics method. Thermal rate constants in the temperature range of 300-2500 K are evaluated by the canonical variational transition state theory (CVT) incorporating corrections from tunneling using the multidimensional semiclassical small-curvature tunneling (SCT) method and from the hindered rotations. These results are used in conjunction with the Reaction Class Transition State Theory/Linear Energy Relationship (RC-TST/LER) to predict thermal rate constants of any reaction in the hydrogen abstraction class of (*)CH(3) + alkanes. Our analyses indicate that less than 40% systematic errors on the average exist in the predicted rate constants using the RC-TST/LER method while comparing to explicit rate calculations the differences are less than 100% or a factor of 2 on the average. 相似文献
8.
We provide a direct computational proof of the known inclusion
where
is the product Hardy space defined for example by R. Fefferman and
is the classical Hardy space used, for example, by E.M. Stein. We
introduce a third space
of Hardy type and analyze the interrelations among these spaces. We give simple sufficient conditions for a given function
of two variables to be the double Fourier transform of a function in
and
respectively. In particular, we obtain a broad class of multipliers on
and
respectively. We also present analogous sufficient conditions in the case of double trigonometric series and, as a by-product,
obtain new multipliers on
and
respectively. 相似文献
9.
Nishi K. Bhardwaj Viet Hoang Vinh Dang Kien L. Nguyen 《Colloids and surfaces. A, Physicochemical and engineering aspects》2006,290(1-3):222-228
A wide range of kraft pulps from radiata pine produced by low-temperature kraft pulping in flow-through reactors was assessed for carboxyl and hexenuronic acid (HexA) contents using the conductometric titrations and UV spectrophotometer, respectively. The Kappa number of pulps varied from 20.8 to 84.7 when using a cooking liquor of 1 M effective alkali as Na2O, 25% sulfidity, and cooking time of 100–250 min. The experimental results showed that the carboxyl groups (including HexA) and HexA groups dissolved and their residual values in the pulp samples correlate linearly with Kappa number and pulp yield. The dissolving rate of all carboxyl groups is much faster than the loss of HexA. The HexA/lignin ratio decreased non-linearly with Kappa number. 相似文献
10.
C. André L. Ismaili M. Thomassin T. T. Truong B. Refouvelet Y. C. Guillaume 《Chromatographia》2003,58(3-4):165-170
Summary Lithium chloride (LiCl) effect on the retention process of a phenol derivative series was investigated on two types of fluorinated stationary phase (i.e. a silica grafted with fluorinated linear alkyl chain (L-FSP) and a silica grafted with fluorinated aromatic ring stationary phase (A-FSP)). The results showed that the solute retention is enhanced when the A-FSP was used instead of the L-FSP due to additional – interactions. For the two fluorinated stationary phases (FSPs), the phenol-FSP association process can be divided into two LiCl concentration domains demonstrated that it was important to take into account the adsorbtion of Cl– anion on the FSPs. As well, enthalpy-entropy compensation revealed that the solute retention mechanism was independent of the solute molecular structure and confirmed a change on the solute retention mechanism at a critical LiCl concentration value around 0.02M. 相似文献