molecular configuration
2.The molecular configuration of new synthesized five pairs of title compounds were confirmed by using 1H NMR , NOE difference spectra and gated decoupling 13C NMR etc. . The NMR spectra were assigned by means of PRFT, APT 13C NMR, 2D C-H COSY spectra and 13C-19F coupling constants.
3.In this article, 3 molecular biological methods of age estimation were introduced:1. positive correlation of age and amino acid configuration ratio analysis method;
4.Geometry optimization and natural bond orbital analyses for Re2(edt)4 were carried out with B3LYP method. Molecular orbitals and excited states for Re2(edt)4 were calculated with single excitation configuration interactions (CIS) method.
5.The energies for the electronic states X1Σ+ and C′1Δ of BH molecular are scanned using SAC/SAC-CI(Symmetry Adapted Cluster/Symmetry Adapted Cluster-Configuration Interaction) with the basis sets 6-311G**. Then the scanned results are fitted to MurrellSorbie function. In the last,the spectroscopy constants and force constants are also calculated.
6.The adsorption configuration and molecular motion behavior of sodium polyacrylate (Na-PA) at Al2O3/water interface were investigated by using the electron spin resonance (ESR) combined with spin-labeling technique.
7.3. Synthesis and characterization of azo type crown ether liquid crystalUsing cis(trans)-diaminodibenzo-14-crown-4 and cis(trans)-diaminodibenzo-18-crown-6 as raw materials, a new kind of azo type crown ether liquid crystal was synthesized through diazotization and coupling reactions on the base of molecular design, which can be divided into four series, sixteen compounds according to the end alkoxy group, crown ether ring and configuration of the compound.
8.On the basis of perturbation theory, HMO method is used to calculate d~ configuration stabilization energy (i. e crystal field stable energy, CFSE) which in some cases should be considered in determining molecular structure of coordination compounds.
9.The paper covers the molecular orbital stabilization energies(MOSE), calculated by self -design program,of low-spin d8 coordination compounds produced by the coordination of ligand in every space direction and central ion with certain electron distribution and the MOSE curved surface. Consequently the geometric configuration of low -spin d8 coordination compounds is satisfactorily accounted for.
