2. 您的位置
3. 首页
4. 会议论文
5. The performance of density functional theory(DFT)on intermolecular interaction of nitrogen heterocyc

The performance of density functional theory(DFT)on intermolecular interaction of nitrogen heterocyc

来源 :第十三届全国量子化学会议 | 被引量 : 0次 | 上传用户：tianzhihen1234

【摘 要】

：

One area of particular importance research in many areas of chemistry and biology science is the study of intermolecular non-covalent interactions.Density functional theory(DFT)methods have been prove

【作 者】

：

Tingting Guo Shiwei Yin? 

【机 构】

：

Key Laboratory for Macromolecular Science of Shaanxi Province,School of Chemistry & Chemical Enginee

【出 处】

：

第十三届全国量子化学会议

【发表日期】

：

2017年10期

【关键词】

：

intermolecular interactions DFT nitrogen heterocyclic complexes 

下载到本地 , 更方便阅读

下载此文 赞助VIP

声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架

论文部分内容阅读

　　One area of particular importance research in many areas of chemistry and biology science is the study of intermolecular non-covalent interactions.Density functional theory(DFT)methods have been proven to be a cheap quantum-chemical method to estimate intermolecular non-covalent interaction.

其他文献

Transition from quantum to classical description:a theoretical study on Aluminum tetrahedral cluster

We have investigated the aluminum clusters with both quantum real time TDDFT and classical FDTD method.The absorption spectra of the optimized aluminum clusters have two wide absorption bands.

会议

LSPRaluminum tetrahedral cluster

Donor-Acceptor-Donor Compounds Bearing Highly-Fluorinated Closo-Carborane Acceptors as Potential Dee

TADF materials have been intensively explored as one of the most promising third-generation electrofluorescence materials for applications in modern organic light-emitting diode(OLED)devices in recent

会议

OLEDTADFSinglet-Triplet Energy GapD-A-D

Switching behaviors of butadienimine molecular devices sandwiched between graphene nanoribbons elect

The switching behavior of butadienimine molecule with two tautomeric forms sandwiched between different graphene nanoribbons(GNRs)electrodes are investigated by applying nonequilibrium Greens function

会议

Molecular deviceSwitching behaviorsElectronic transportGraphene nanoribbons

Tailoring surface oxygen vacancy to design solid frustrated Lewis pair catalysts for hydrogenation r

The frustrated Lewis pairs(FLPs),a kind of novel metal-free catalysts for activating a broad range of small molecules[1-4],are limited in homogeneous molecular-based chemistry and catalysis due to the

会议

solid frustrated Lewis pairshydrogen activationceria

Site inhomogeneous electronic polarizations of charge carries at pentacene crystal plane--A polariza

Ultraviolet Photoelectron Spectroscopy(UPS)is widely used experimental tools to determine the electronic polarization of organic solids by measuring the difference of the ionization potentials between

会议

electronic polarizationPFFbroadening widthUPS

Evaluation of Electronic Polarization energy in Oligoacene Molecular Crystals Using solvated supermo

The solvated supermolecular approach,i.e.,block-localized wavefunction coupled with polarizable continuum model(BLW/PCM),is proposed to calculate molecular ionization potential(IP),electron affinity(E

会议

solvated supermolecular approachBLW/PCMpolarization energy

二芳基乙烯类化合物的光致关环及重排过程的理论研究

二芳基乙烯的光环化反应在分子开关和有机合成领域有重要应用。采用(TD)DFT、CASSCF 和CASPT2 方法对二芳基乙烯类化合物(如图1 所示)的光致关环反应及重排过程进行了研究，以探索羰基官能团及杂原子位置的不同对反应机理的影响。

会议

二芳基乙烯光致关环反应机理圆锥交叉

Criegee中间体的激发态光化学反应的CASPT2理论研究:解离、旋转异构与内转换

采用 CASSCF 和CASPT2 方法研究了Criegee 中间体CH2OO 的光化学反应机理。结果发现：CH2OO 受光激发到S2 态后，可发生O-O 键解离过程，并在O-O键断裂前后抵达S2 与S1 态间的交叉点；此时分子既可保持原Cs 对称性发生进一步解离，又可自发地沿C-O 键旋转的方向弛豫到S1 态，并趋向于形成垂直结构。

会议

Criegee中间体旋转异构化O-O解离二氧杂环丙烷

Activation of C-H bond in propane by Pd(Ⅱ)-catalysts bearing ligands with charge-shift bonding chara

Using density functional theory(DFT),we have investigated the conversion of propane to propyl trifluoroacetate catalyzed by five kinds of(bis-2BB)PdBr2 complexes(bis-2BB is the derivatives of bis-2-bo

会议

density functional theoryplanar tetracoordinate carboncharge-shift bondingC-H

Water Adsorption on Nano Ceria Surface:A First-Principles Investigation

The interactions between ceria nanoparticle(CNP)and water are investigated with density functional theory.Different sets of calculations are performed based on generalized-gradient approximations GGA-

会议

DFT+Uvan der Waals interactionCe19O32gas adsorption