Structure and Reactivity of Low Coordination Transition Metal Complexes
低配位过渡金属配合物的结构和反应活性
基本信息
- 批准号:0701247
- 负责人:
- 金额:$ 27万
- 依托单位:
- 依托单位国家:美国
- 项目类别:Continuing Grant
- 财政年份:2007
- 资助国家:美国
- 起止时间:2007-04-15 至 2011-09-30
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
Professor Thomas R. Cundari of the University of North Texas is supported by the Inorganic, Bioinorganic and Organometallic Chemistry Program to develop and apply effective computational frameworks for modeling open-shell and low coordination transition metal complexes. The first study focuses on the activation and functionalization of strong bonds such as those in nitrogen (N2) using iron(beta-diketiminate) complexes. This research will influence our understanding of biological nitrogenase reactions and industrial catalysts that are used for the synthesis of ammonia and ammonium nitrate (agricultural fertilizers). In a second study, copper complexes will be investigated, especially with regard to their electronic properties. These complexes are also useful models for biological enzymes and serve as industrial intermediates in the production of polymers, coatings, pharmaceuticals, and agrochemicals. The research activities include opportunities for the training of early career scientists and student-teacher and student-student mentorship. Research collaborations with several experimental groups will give undergraduate and graduate students a broad perspective at the interface of computational and synthetic chemistry and prepare them for future scientific careers.
北德克萨斯大学的Thomas R. Cundari教授在无机、生物无机和有机金属化学项目的支持下,开发和应用有效的计算框架来模拟开壳和低配位过渡金属配合物。第一项研究的重点是使用铁(β -二氯胺酸盐)配合物激活和功能化强键,如氮(N2)中的键。这项研究将影响我们对合成氨和硝酸铵(农业肥料)的生物氮酶反应和工业催化剂的理解。在第二项研究中,将研究铜配合物,特别是它们的电子性质。这些复合物也是生物酶的有用模型,并在聚合物、涂料、药品和农用化学品的生产中作为工业中间体。研究活动包括培训早期职业科学家和学生-教师和学生-学生指导的机会。与几个实验小组的研究合作将使本科生和研究生在计算化学和合成化学的界面上有一个广阔的视角,并为他们未来的科学事业做好准备。
项目成果
期刊论文数量(0)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
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Thomas Cundari其他文献
Thomas Cundari的其他文献
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{{ truncateString('Thomas Cundari', 18)}}的其他基金
MRI: Acquisition of a High Performance Hybrid Computer Cluster for Computational Modeling
MRI:获取用于计算建模的高性能混合计算机集群
- 批准号:
2117247 - 财政年份:2021
- 资助金额:
$ 27万 - 项目类别:
Standard Grant
Fundamental Acid/Base Properties of Hydrocarbon Carbon-Hydrogen (C-H) Bonds and Metal-Element Active Sites
碳氢化合物碳氢 (C-H) 键和金属元素活性位点的基本酸/碱性质
- 批准号:
1953547 - 财政年份:2020
- 资助金额:
$ 27万 - 项目类别:
Standard Grant
MRI: Acquisition of a Computer Cluster for the Computational Chemistry Program at the University of North Texas
MRI:为北德克萨斯大学计算化学项目购买计算机集群
- 批准号:
1531468 - 财政年份:2015
- 资助金额:
$ 27万 - 项目类别:
Standard Grant
Earth-abundant Metal Catalysts for the Functionalization of Strong Carbon-Hydrogen Bonds
用于强碳氢键功能化的地球丰富的金属催化剂
- 批准号:
1464943 - 财政年份:2015
- 资助金额:
$ 27万 - 项目类别:
Standard Grant
Modeling of Catalytic Bond Functionalization by Base and Noble Metal Catalysts
贱金属和贵金属催化剂催化键功能化的建模
- 批准号:
1057785 - 财政年份:2011
- 资助金额:
$ 27万 - 项目类别:
Continuing Grant
Computational Studies of Inorganic and Organometallic Complexes and Catalysts
无机和有机金属配合物和催化剂的计算研究
- 批准号:
0309811 - 财政年份:2002
- 资助金额:
$ 27万 - 项目类别:
Continuing Grant
U.S.-Romanian Research on Soft Computing Approaches to Modeling Metal Chemistry for Catalysis Applications
美国-罗马尼亚关于催化应用金属化学建模软计算方法的研究
- 批准号:
0308637 - 财政年份:2002
- 资助金额:
$ 27万 - 项目类别:
Standard Grant
US-India Cooperative Research: Novel Approaches to Quantum Modeling of Chemical Systems
美印合作研究:化学系统量子建模的新方法
- 批准号:
0308804 - 财政年份:2002
- 资助金额:
$ 27万 - 项目类别:
Standard Grant
US-India Cooperative Research: Novel Approaches to Quantum Modeling of Chemical Systems
美印合作研究:化学系统量子建模的新方法
- 批准号:
0115311 - 财政年份:2001
- 资助金额:
$ 27万 - 项目类别:
Standard Grant
Computational Studies of Inorganic and Organometallic Complexes and Catalysts
无机和有机金属配合物和催化剂的计算研究
- 批准号:
9983665 - 财政年份:2000
- 资助金额:
$ 27万 - 项目类别:
Continuing Grant
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