位置：立项数据库 > 立项详情页
环境和材料化学中重要分子自由基及离子的结构与反应机理的理论研究
  • 项目名称：环境和材料化学中重要分子自由基及离子的结构与反应机理的理论研究
  • 项目类别：面上项目
  • 批准号：20573046
  • 申请代码：B0302
  • 项目来源：国家自然科学基金
  • 研究期限：2006-01-01-2008-12-31
  • 项目负责人：丁益宏
  • 负责人职称：教授
  • 依托单位：吉林大学
  • 批准年度：2005
中文摘要：

利用现代量子化学理论，对燃烧化学、大气化学、光化学及星际化学中涉及的新型分子自由基及离子的结构、光谱与化学反应机理进行系统深入的理论研究，阐明这些分子自由基及离子在不同条件下的生成和消除机制，揭示控制一些重要自由基-分子和离子-分子的重要因素，根据星际环境特点和已经存在的星际分子（离子）的化学结构特征，寻找可能存在的新型星际分子（离子），为治理环境污染、探索微电子材料气相沉积机理以及新型星际分子探测提供理论线索；对单态双自由基分子的结构、稳定性以及化学反应特性进行深入的理论研究，寻找影响单态双自由基的自旋特性和稳定性的重要因素，为设计新型双自由基分子材料提供理论依据。

中文主题词： 量子化学;分子自由基及离子;结构与反应机理;环境;材料
成果综合统计
成果类型
数量
  • 期刊论文
  • 会议论文
  • 专利
  • 获奖
  • 著作
  • 70
  • 0
  • 0
  • 0
  • 0
期刊论文
Theoretical study on the assembly and stabilization of a silicon-doped all-metal aromatic unit SiAl3
Chemical behavior of polycyanoacetylene radicals on gaseous and ice water: A computational perspecti
Theoretical study on PCCCP and its isomers
Theoretical study on structures and stability of PC2S isomers
Theoretical study on the [Si, C, N, O] potential energy surface
Theoretical study on the methyl radical with chlorinated methyl radicals CH3-nCln (n=1, 2, 3) and CC
Design of sandwichlike complexes based on the planar tetracoordinate carbon unit CAl42-
Theoretical study on the assembly and stabilization of a magic cluster Al4N-
Gaseous reaction mechanism of C2F radical with water
REACTION MECHANISM OF THE CCN RADICAL WITH NITROGEN DIOXIDE
Reaction mechanism of oxygen atoms with cyanoacetylene in the gas phase and on water ice
Reaction mechanism of the CCN radical with nitric oxide
monosilicon-substituted cyanoacetylene: A computational study
Ylidic radical-molecule reactions
Radical reaction C3H+NO: A mechanistic study
Theoretical study on structures and stabilities of [H,Ge,C,N]
Mechanism of the radical reaction between C3H5 and NO
Assembly and stabilization of a planar tetracoordinated carbon radical CAl3Si: A way to design spin-
Theoretical mechanistic study on the radical-molecule reactions of cyanomethylidyne with PH3, H2S, a
Ylidic radical reactivity towards ethylene and acetylene
Planar carbon radical's assembly and stabilization, a way to design spin-based molecular materials
Theoretical study of the Si2NO potential energy surface
An ignored but most favorable channel for NCO+C2H2 reaction
The Si-doped planar tetracoordinate carbon (ptC) unit CAl3Si? could be used as a building block or i
Computational study on IM-5 zeolite: What is its preferential location of Al and proton siting
Sandwich-like compounds based on the all-metal aromatic unit Al-4(2-) and the main-group metals M (M
Investigation of the typical triangular structure B-3 in boron chemistry: Insight into bare all-boro
CAl4X (X equivalent to Si,Ge): Molecules with simultaneous planar tetracoordinate carbon, aluminum,
The Effects of O2 and H2O Adsorbates on Field-Emission Properties of an (8,0) Boron Nitride Nanotube
A theoretical study of the stability of Cu2+ ion in IM-5 zeolite and the interaction of Cu-IM5 with
H2NO(自由基和顺-2-丁烯反应机理的理论研究
Does P-Ylidic radical feature the Ylidic or radical character toward formaldehyde
The Si-doped planar tetracoordinate carbon (ptC) unit CAl3Si?could be used as a building block or in
Theoretical investigation on potential energy surface of CSiNP molecule
Cyanomethylidyne: A reactive carbyne radical
Design of the Sandwich-like Compounds Based on the All-Metal Aromatic Unit Al31-
Reaction of ketenyl radical with acetylene: A promising route for cyclopropenyl radical
Achieving Stable Hypercarbon CB62?-Based Cluster-Assembled Complexes: A General Strategy
Sandwich-like compounds based on bare all-boron cluster B62
Cluster-assembled compounds comprising an all-metal subunit Li3Al4-
Silicon carbide nanotubes functionalized by transition metal atoms: A density-functional study
Theoretical Studies of the Interaction of an Open-Ended Boron Nitride Nanotube (BNNT)with Gas Molecu
A Quantum Chemical Study on the Interconversion Mechanism between Double-substituted Ammonium Oxide
PbCNN：一个包含Pb≡C键的分子
腈炔交叉置换反应的理论研究
Can Donor–Acceptor Bonded Dinuclear Metallocenes Exist? A Computational Study on the Stability of Cp
Radical-molecule reaction C3H+H2O on amorphous water ice: A promising route for interstellar propyna
双取代铵氧化物(R2HNO)与双取代羟胺(R2NOH)的相互转换机制的理论研究：取代基的电负性和立体效应影响
【GeCN2】分子异构化势能面的理论研究
SnCNN：一个包含SnC三重键的分子
One-Electron Metal?Metal Bond Stabilized in Dinuclear Metallocenes: Theoretical Prediction of DBe-Li
Chemical Functionalization of Single-Walled Carbon Nanotubes (SWNTs) by Aryl Groups: A Density Funct
Functionalization of Single-Walled Carbon Nanotubes with Metalloporphyrin Complexes: A Theoretical S
Theoretical Study on Reaction Mechanism of Fulminic Acid HCNO with CN Radical
Theoretical study of the interactions of carbon monoxide with Rh-decorated (8,0) single-walled carbo
CSi2Ga2: a neutral planar tetracoordinate carbon (ptC) building block
Theoretical Study of the Encapsulation of Li2Al4 Inside the Zigzag Single-Walled Carbon Nanotubes (S
Theoretical Study of Ni Adsorption on Single-Walled Boron Nitride Nanotubes with Intrinsic Defects
Theoretical study on a class of organometallic complexes based on all-metal aromatic Ga-3(-) through
Theoretic study of the reaction mechanism between (Me)3CO? radical and trans -3-hexene
Structures and stability of lithium monosilicide clusters SiLin (n = 4-16): What is the maximum numb
（Me）3CO·自由基和异-3-己烯反应机理的理论研究
双取代铵氧化物（R2HNO）与双取代羟胺（R2NOH）的相互转换机制的量子化学研究
五原子平面四配位碳分子[CAl3X]和[CAl3X]-（X=Sn,Pb）的理论研究
基于平面四配位碳单元CAl2Si2夹心组装的理论研究
H2NO^.自由基和顺-2-丁烯反应机理的理论研究
双取代铵氧化物（R2HNO）与双取代羟胺（R2NOH）的相互转换机制的理论研究——取代基的电负性和立体效应影响
[MAl5]＋ （M=Si,Ge,Sn,Pb）体系结构和稳定性的理论研究
B_4O分子异构化稳定性的理论研究
Theoretic study of the reaction mechanism between （Me）3CO· radical and trans-3-hexene
相关项目
外来物种互花米草对江苏沿海潮滩环境的影响研究
期刊论文 22
燃煤超细微粒的生成与控制机理研究
期刊论文 15 会议论文 2
结合量子化学结构理论和谱学手段研究蒙药野罂粟镇痛作用、毒性以及成瘾性的分子作用机制
期刊论文 13 著作 2
中微子探测器稳定性监控技术研究
期刊论文 39 会议论文 2
水文地质学
期刊论文 73 会议论文 7 著作 4
主要农田生态系统中优化施氮及提高氮肥利用率的原理与方法
期刊论文 29
稀土掺杂瓣状聚合物光纤材料设计、制备和性质研究
期刊论文 27 著作 1
《支持向量机》算法在纳米粒子催化加聚反应中的应用研究
期刊论文 37 获奖 2 著作 1
基于SERS技术的环境中PAHs快速分析方法的研究
期刊论文 29 会议论文 13
丁益宏的项目
基于一维纳米管化学反应机理的理论研究
期刊论文 33
新型小分子及离子的结构与反应机理的理论研究
期刊论文 80
新型含铝团簇的结构和稳定性的理论研究
期刊论文 4
新型非化学计量分子的理论设计和组装
期刊论文 63 会议论文 1
含能团簇的结构设计、稳定性研究与组装
氮杂环卡宾稳定的14族化合物的理论研究
期刊论文 1