【摘 要】
：
Application of the electronic circular dichroism(ECD)has been proved to be practical and reliable,especially when the molecule has high conformational flexibility.This method is superior to optical ro
【机 构】
：
State Key Laboratory of Phytochemistry and Plant Resources in West China,Kunming Institute of Botany
论文部分内容阅读
Application of the electronic circular dichroism(ECD)has been proved to be practical and reliable,especially when the molecule has high conformational flexibility.This method is superior to optical rotatory dispersion(ORD).1 ECD primarily reflects the electronic structure and chiral environment of the chromophores,as well as their orientation and interaction,and it strongly dependents on configuration and conformations.The calculated percentage of transitions,excitation energies,oscillator strengths,and rotatory strengths were used for CD curves.The directions were mainly related to along the long both axis.Their electric transition moments are approximately parallel to long axis of the both groups respectively.Finally,according to the rotation of left-handed screw(counterclockwise twist),the compounds have a positive chirality at 233 nm2.
其他文献
芘醇作为芘的羟基取代物其酸性随着电子态的激发而增强而被称之为“光酸”.光酸分子激发态的酸性增强来源于分子偶极矩随分子电子态激发态的变化,并且偶极矩影响着分子的光谱性质,通过理论计算芘醇的电子吸收谱及共振拉曼谱可以很好地给出芘醇分子随着光激发的偶极矩变化信息.芘醇的最低的两个ππ*电子激发态分别被称作1La 态与1Lb 态,在激发态质子转移的过程中这两个电子态的能级会发生反转：质子化态第一激发态对应
An efficient implementation of local excitation approximation(LEA)approach is presented for predicting the blueshift of the local n→π* electronic vertical excitation in condensed phase at ab initio le
Based on Bardeens perturbation theory on electron tunneling and inspired by Paz et al.s work [PRL,94,056103(2005)],a new expression for the tunneling current between the scanning tunneling microscopy(
Previous simulations of photovoltaic devices are based on classical models,which neglect the atomistic details and quantum mechanical effects besides the dependence on many empirical parameters.Here,w
Finding global minimum(GM)of material has three main difficulties:(i)high overall barrier and a large spatial separation(ii)limited reaction channels for the interconversion(iii)the large dimensionali
The hydrogen bond and halogen bond have attracted more and more attention.In this work,12 halogen bonded and 3 hydrogen bonded models are adopted to scan the potential energy surface in the second-ord
运用二级微扰理论探究气相条件下羟基自由基和反式2-氯乙烯基二氯胂(C2H2As Cl3)的反应机理.在MP2/6-311++G(d.p)水平下优化反应物，中间体，过渡态及产物的几何构型，并在同一理论水平下计算了各个驻点的振动频率，零点能.为得到更可靠的势能面信息，基于MP2/6-311++G(d.p)水平下优化的几何构型，采用G3和CCSD(T)的方法进行了单点能的计算.在本研究体系中，所有的能量
The adsorption of UO2(H2O)52+ on the hydroxylated α-SiO2(001)surface was studied by a periodic density functional theory(DFT)and ab initio MD(AIMD)simulations.The effects of pH,CO2 and the aqua soluti
A hydrophobic task-specific ionic liquid designed to extract Cu2+ from water was prepared by appending thiourea-substituted alkyl groups to imidazoles and combining the resulting cationic species with
Based on our previous work,[1,2] the molecular dynamics simulations and first-principles quantum mechanical/molecular mechanical free energy calculations(QM/MM-FE)have been performed to provide the de