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81.
Yoshiyuki Kawashima Tsuyoshi Usami G. Yu. Golubiatnikov Eizi Hirota 《Journal of Molecular Spectroscopy》2010,263(1):11-20
Rotational spectra of both trans and cis forms of the N-methylformamide normal as well as deuterated (HCONDCH3, referred to as N-D) species were observed by Fourier transform microwave spectroscopy in the frequency region from 5 to 118 GHz. Samples were prepared in the form of a beam by a pulsed jet valve maintained at 50 °C and were introduced in a high-vacuum cavity cell, with either Ne or Ar as a carrier gas at a backing pressure of 100 kPa. The observed spectra were analyzed to yield molecular parameters including rotational constants and barrier, V3, to CH3 internal-rotation: 53.9 (6) and 301 (4) cm−1 for the trans and cis forms of the normal species, respectively, and 41.9 (6) and 309 (4) cm−1 for the trans and cis forms of the N-D species, respectively. Spectra of four trans isotopologues with 13C, 15N, or 18O singly-substituted in the internal-rotation A state were observed and analyzed to derive the rs structure of the trans form. For comparison with the experimental data, ab initio calculations were carried out at MP2/6-31G∗∗ level to derive molecular structure, potential barrier to CH3 internal rotation, and the energy difference between the cis and trans forms. An extensive coupling was found between the CH3 internal rotation and N-H out-of-plane bending, suggesting that the potential function for the CH3 internal-rotation deviates considerably from a simple cos(3α) form. The effects of the V6 term is briefly discussed. 相似文献
82.
Yoshiyuki Shirakawa Yusuke Hayashi Kazunori Kadota Hiroshi Mio Hiroto Ohtsuki Atsuko Shimosaka Jusuke Hidaka 《Journal of nanoparticle research》2008,10(4):577-584
In our previous paper, structural changes of selenium powders ground by a planetary ball mill at various rotational speeds
were investigated for the nanostructural modification of particles using mechanical grinding process. The experimental results
indicated that the amorphisation of Se by grinding accompanies lattice strain, and the lattice strain arises from impact energy
which is more than an energy related to intermolecular interaction. In this paper, molecular dynamics simulations of selenium
have been carried out under compressing conditions of various pressure strengths for obtaining information of the lattice
strain at atomic level. Then, dynamical behaviour of atomic configuration has been discussed in this process. The structural
disordering and formation of the structural defects were estimated by deviations of bond length and angle and the number of
created defects before and after compressing from simulated results. The disordering took place during compressing at various
pressure strengths, and the disordered atoms return to their initial positions at lower pressure. Stable disordered state
and defects after the compression can however remain by compression at more than a certain pressure strength mainly associated
with binding energy of selenium. 相似文献
83.
Shin Kikuchi Naoki Kozuka Eiji Uchida Takafumi Ninomiya Haruyuki Tatsumi Hidekatsu Takeda Nobutada Tachi 《Physical Therapy Research》2008,11(1):23-27
Myotonic dystrophy (MyD) is a neuromuscular disease that is autosomal dominant and the most common form of muscular dystrophy affecting adults. The clinical features of MyD include a multisystemic disorder characterized by myotonia, progressive muscle weakness and wasting, cataracts, premature balding and mental retardation. The most severe type of MyD is classified as congenital MyD (CMyD). The muscle weakness in CMyD is very severe, but muscle development can be observed in the period of growth. However, no clinical case of this type has been reported yet. Therefore, we report on a girl with CMyD who had an increase in muscle strength over a four-year period. The girl with CMyD participated in this study from the age of 9 to the age of 12. The measurement of muscle strength was recorded as the maximum score of grip strength with the use of dynamometers. Grip strength was assessed once a year by the same two physical therapists. Grip strength of CMyD for each year was markedly weak when compared with the normal controls, but muscle strength changed within some specific growth areas. The muscle weakness in CMyD was remarkable, but the result showed that specific muscle strength of CMyD in childhood was actually increased. 相似文献
84.
Noguchi H Kondoh A Hattori Y Kanoh H Kajiro H Kaneko K 《The journal of physical chemistry. B》2005,109(29):13851-13853
We measured adsorption and desorption isotherms of methane on [Cu(4, 4'-bipyridine)2(BF4)2] (LPC) at 258, 273, and 303 K. Adsorption proceeds almost vertically at a definite pressure, which is named gate pressure. The lower the measurement temperature, the smaller the gate pressure. The temperature dependence of the gate pressure is expressed by the Clapeyron-Clausius equation, giving a thermodynamic evidence on the clathrate formation between the Cu complex and methane. 相似文献
85.
Wormlike micelles of nonionic surfactants pentaoxyethylene decyl ether C(10)E(5) and hexaoxyethylene decyl ether C(10)E(6) in dilute aqueous solutions were characterized by static (SLS) and dynamic light scattering (DLS) experiments at several temperatures T below the critical points. The SLS results were analyzed with the aid of the molecular thermodynamic theory for SLS from micelle solutions formulated with the wormlike spherocylinder model, thereby yielding the molar mass M(w) of the micelles as a function of c and the cross-sectional diameter d of 2.6 nm for both C(10)E(5) and C(10)E(6) micelles. It has been found that the micelles grow in size with increasing c and T, following the relation M(w) proportional, variant c(1/2) in conformity with the theoretical prediction for highly extended polymerlike micelles. The hydrodynamic radius R(H) of the micelles as a function of M(w) was found to be also well described by the corresponding theories for the wormlike spherocylinder model. The results of the stiffness parameter lambda(-1) show that both micelles are rather stiff compared with those formed with other polyoxyethylene alkyl ethers C(i)E(j) but far from rigid rods. The values of the spacing s between two adjacent hexaoxyethylene chains on the micellar surface were found to be substantially the same for both micelles. 相似文献
86.
Shinohara Y Kawasaki N Ueno S Kobayashi I Nakajima M Amemiya Y 《Physical review letters》2005,94(9):097801
Crystallization of n-hexadecane in emulsion droplets was studied using time-resolved two-dimensional small- and wide-angle x-ray scattering with differential scanning calorimetry (2D-SAXS-WAXS-in situ DSC) which provides information about both nano- and subnanoscale structural change. n-hexadecane in droplets reproducibly crystallized into the stable triclinic phase via a transient-rotator phase. This is in contrast with previous results that the rotator phase of n-hexadecane was observed only occasionally for bulk samples. Thus we confirmed the existence of rotator phase in n-hexadecane, which is important for the study of crystallization of soft materials. We suggest that the rotator phase at the interface of oil and water plays a precursor role for bulk crystallization. This study demonstrates that 2D-SAXS-WAXS-in situ DSC is a powerful tool for the study of a transient phase. 相似文献
87.
Numao N Fujii H Fukazawa Y Hanagata N Tanaka K 《Chemical & pharmaceutical bulletin》2004,52(3):377-379
In the sequence Fourier analysis (SFA) of specific interactions such as those between fibroblast growth factors (FGFs)/FGF receptors (FGFRs), bone morphogenetic proteins (BMPs)/BMP receptors (BMPRs), or tumor repressor protein p53/mouse double minute 2 homolog (MDM2), the characteristic frequency peak(s) could be observed with the hydrophobic scale for 20 amino acids as well as 4 nucleotides as the physicochemical parameter, but not successfully with the absolute electronegativity scale. This result implies that these two independent scales should be appropriately selected in various specific ligand-protein interactions, though the critical difference has to be determined. 相似文献
88.
Hongo K Maezono R Kawazoe Y Yasuhara H Towler MD Needs RJ 《The Journal of chemical physics》2004,121(15):7144-7147
Hund's multiplicity rule is investigated for the carbon atom using quantum Monte Carlo methods. Our calculations give an accurate account of electronic correlation and obey the virial theorem to high accuracy. This allows us to obtain accurate values for each of the energy terms and therefore to give a convincing explanation of the mechanism by which Hund's rule operates in carbon. We find that the energy gain in the triplet with respect to the singlet state is due to the greater electron-nucleus attraction in the higher spin state, in accordance with Hartree-Fock calculations and studies including correlation. The method used here can easily be extended to heavier atoms. 相似文献
89.
90.