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1.
The structure and rotational barrier for the mesityl-silicon bond of 2,2-dimesityl-1,1,1,3,3,3-hexamethyltrisilane have been investigated by 1H- and 13C-variable temperature nuclear magnetic resonance (NMR) as well as by density functional theory structural calculations. The calculations show that the lowest energy structure has C2 symmetry with nonequivalent ortho methyl groups, consistent with the crystal structure and solution NMR. The nonequivalent ortho methyl groups exchange through a Cs transition state with a calculated relative free energy of 11.0 kcal mol−1. The barrier for this rotation found by dynamic NMR is 13.4 ± 0.2 kcal mol−1 at 298 K. 相似文献
2.
ZHAO Shan-Rong CHEN Kai-Xian JIANG Hua-Liang WANG Qin-Mi JI Ru-YunShanghai Institute of Materia Medica Chinese Academy of Sciences Shanghai China 《中国化学》1997,15(1):84-89
We have used quantum mechanical method to study the transition states(TSs) of uridine phosphorolysis reaction. Comparing the four different reaction pathways and the five transition states obtained, we conclude that enzymatic uridine phosphorolysis takes place mainly according to acid-catalyzed SN2 mechanism. The proposed reaction pathway is consistent with many experimental results. 相似文献
3.
用密耦方法计算了非对称同位素替代分子与氦原子碰撞(He-HD,HT,DT)转动激发,当入射能量E=0.3 eV时,得到了上述碰撞体系的微分散射截面或角分布.基于上述理论计算,讨论了原子与双原子分子碰撞的同位素效应. 相似文献
4.
气垫导轨在刚体转动惯量测定实验中的应用 总被引:1,自引:0,他引:1
本文介绍了一种测量刚体转动惯量的新方法。即把气垫导轨和刚体转动仪结合起来来测量刚体的转动惯量,使传统的气垫导轨实验和刚体转动惯量测定实验得以更新,提高了实验测量的精度,拓展了实验内容。 相似文献
5.
J.R. Cooper 《Journal of Molecular Spectroscopy》2006,239(1):51-58
The ν9 fundamental band of ethane occurs in the 12 μm region. It is the strongest band of ethane in a terrestrial window and is commonly used for the identification of ethane in the Jovian planets. The ν9 + ν4 − ν4 band occurs in the same region; neither can be analysed as an isolated band, since both are embedded in the torsional bath of the ground vibrational state. We report here two global fit models including data from both of these bands as well as the ν3 fundamental and the ν4, 2ν4 − ν4, and 3ν4 torsional transitions. The first is restricted to −5 ? KΔK ? 15 in the hot band and gives an excellent fit to the included data. Three resonant interactions are identified in this fit—a Coriolis interaction with two resonant cases between the ν9 torsional stack and that of the ground vibrational state (gs) and a resonant Fermi interaction between the ν3 fundamental and the gs. Hot band lines with KΔK < −5 are influenced by a fourth perturbation, with a crossing at −11 < KΔK < −10, which has been attributed to an interaction with the ν12 fundamental. A second fit, demonstrating a promising treatment of this interaction, is also presented. 相似文献
6.
R. Bairava Ganesh Hitoshi Matsuo Takahiro Kawamura Yoshihiro Kangawa Koji Arafune Yoshio Ohshita Masafumi Yamaguchi Koichi Kakimoto 《Journal of Crystal Growth》2008,310(11):2697-2701
Multicrystalline silicon was grown by unidirectional solidification method using the accelerated crucible rotation technique. The application of the accelerated crucible rotation technique in unidirectional solidification method induced growth striations across the axial direction of the grown crystal. This striation pattern was observed from carbon concentration distribution, obtained by using Fourier transform infrared spectroscopy. The generated striation pattern was found to be weak and discontinuous. Some striations were absent, probably due to back melting, caused during each crucible rotation. From the growth striations and applied time period in crucible rotation, the growth rate was estimated by using Fourier transformation analysis. 相似文献
7.
采用MSDI严格角动量投影46Ti、48Cr形变HF谱 总被引:1,自引:1,他引:0
采用修正的表面δ相互作用(MSDI),以球形壳模型单粒子态作基矢,对fp壳层区偶偶核46Ti、48Cr进行形变Hartree–Fock(HF)计算,并用形变HF单粒子态构造Slater行列式波函数,即形变HF内禀态,然后对其实施严格角动量投影程序,得到比较合理的结果. 相似文献
8.
9.
用波导本征模展开方法对用于高功率微波发射系统的方角锥高斯馈源口面场进行分析,提出结合馈源远场辐射特性和避免高功率击穿折衷选定相应的高斯模注腰半径,进而确定多个波导模幅值,从而为运用模匹配或耦合波理论设计高斯馈源提供依据。 相似文献
10.
High-resolution Fourier transform spectra of CH3OH have been investigated in the infrared region from 930 to 1450 cm−1 in order to map the torsion-rotation energy manifolds associated with the ν7 in-plane CH3 rock, the ν11 out-of-plane CH3 rock, and the ν6 OH bend. Upper-state term values have been determined from the assigned spectral subbands, and have been fitted to power-series expansions to obtain substate origins and effective B-values for the three modes. The substate origins have been grouped into related families according to systematic trends observed in the torsion-vibration energy map, but there are substantial differences from the traditional torsional patterns. There appears to be significant torsion-mediated spectral mixing, and a variety of “forbidden” torsional combination subbands with |Δυt|>1 have been observed, where υt denotes the torsional quantum number (equivalent to υ12). For example, coupling of the (υ6,υt)=(1,0) OH bend to nearby torsionally excited (υ7,υt)=(1,1) CH3-rock and (υ8,υt)=(1,1) CO-stretch states introduces (υ6,υt)=(1,0)←(0,1) subbands into the spectrum and makes the ν7+ν12−ν12 torsional hot band stronger than the ν7 fundamental. The results suggest a picture of strong coupling among the OH-bending, CH3-rocking, and CO-stretching modes that significantly modifies the traditional energy structure and raises interesting and provocative questions about the torsion-vibration identity of a number of the observed states. 相似文献