Computational Characterizaion of Non-covalent Clusters with New and Existing Methods

使用新方法和现有方法对非共价簇进行计算表征

• 批准号: 1664998
• 负责人: Gregory Tschumper
• 金额: $ 31.32万
• 依托单位: University of Mississippi
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2017
• 资助国家: 美国
• 起止时间: 2017-08-01 至 2022-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1664998&HistoricalAwards=false
• 关键词: Computational; Characterizaion; Non; covalent; Clusters

In this project funded by the Chemical Structure, Dynamics and Mechanisms-A (CSDM-A) and Macromolecular, Supramolecular and Nanochemistry (MSN) programs of the Division of Chemistry, Professor Greg Tschumper of the University of Mississippi is using computational tools based on quantum mechanics (QM) to model and study clusters of molecules held together by weak interactions. It is weak interactions that cause atoms and molecules stick to each other without actually forming chemical bonds. Weak interactions include hydrogen bonding, halogen bonding, and London dispersion forces. These computations complement ongoing experimental investigations ranging from fundamental studies of solvation to the design, synthesis and characterization of new molecules, nano-scale assemblies and materials. More broadly, the impact of this work includes accelerating the development of novel materials with potential societal benefits (e.g., clean energy, drug delivery, and compact flexible electronics). This research program has a positive impact on the education and training of science students from underrepresented groups at the graduate and undergraduate levels. Through a collaboration with Professor Jeremy Carr of Central Alabama Community College (CACC), Professor Tschumper provides research experiences for community college students.The project is divided into two parts, the first of which employs well-calibrated methods based on both density functional theory (DFT) and wave function theory (WFT) to a series of computational investigations devised to facilitate experimental characterization(spectroscopic, crystallographic, etc.). The methods make reliable predictions that can aid efforts to design and synthesize new molecules, nano-structures and materials. The second aspect of the research concentrates on the continued development of the N-body : Many-body integrated QM : QM methodology to enable the routine application of high-accuracy QM techniques to larger non-covalent clusters with modest computational resources like those often found in individual research labs or small departments. Emphasis is placed on evaluating spectroscopic properties (e.g.,anharmonic vibrational frequencies and NMR chemical shifts) of non-covalent clusters with systematically convergent techniques within the N-body : Many-body framework as well as extending the accuracy and efficiency of the approach to molecular aggregates containing open-shell, ionic and excited state species.

在这个由化学系的化学结构、动力学和机理-A（CSDM-A）和大分子、超分子和纳米化学（MSN）项目资助的项目中，密西西比大学的Greg Tschumper教授正在使用基于量子力学（QM）的计算工具来模拟和研究通过弱相互作用结合在一起的分子簇。 正是弱相互作用导致原子和分子彼此粘附，而实际上没有形成化学键。 弱相互作用包括氢键、卤素键和伦敦色散力。这些计算补充了正在进行的实验研究，范围从溶剂化的基础研究到新分子、纳米级组件和材料的设计、合成和表征。 更广泛地说，这项工作的影响包括加速开发具有潜在社会效益的新材料（例如，清洁能源、药物递送和紧凑柔性电子设备）。这项研究计划对研究生和本科生中代表性不足的群体的理科学生的教育和培训产生了积极的影响。通过与中央亚拉巴马社区学院（CACC）的Jeremy卡尔教授的合作，Tschumper教授为社区学院的学生提供研究经验。该项目分为两个部分，第一部分采用基于密度泛函理论（DFT）和波函数理论（WFT）的校准方法进行一系列旨在促进实验表征的计算研究（光谱学、晶体学等）。 这些方法可以做出可靠的预测，有助于设计和合成新分子、纳米结构和材料。 研究的第二个方面集中在N-body：Many-body集成QM：QM方法的持续发展上，以使高精度QM技术能够常规应用于具有适度计算资源的较大的非共价簇，例如在个人研究实验室或小型部门中经常发现的那些。重点放在评估光谱特性（例如，非谐振动频率和NMR化学位移）的非共价簇与系统收敛技术内的N-体：多体框架，以及扩展的准确性和效率的方法，含有开壳层，离子和激发态物种的分子聚集体。

项目成果

Communication: Gas phase vibrational spectroscopy of the azide-water complex

通讯：叠氮化物-水络合物的气相振动光谱

• DOI: 10.1063/1.5053671
• 发表时间: 2018
• 期刊: The Journal of Chemical Physics
• 作者: Kelly, John T.;Ellington, Thomas L.;Sexton, Thomas More;Fortenberry, Ryan C.;Tschumper, Gregory S.;Asmis, Knut R.
• 通讯作者: Asmis, Knut R.

A Robust Pyridyl-NHC-Ligated Rhenium Photocatalyst for CO2 Reduction in the Presence of Water and Oxygen

• DOI: 10.3390/inorganics6010022
• 发表时间: 2018-03-01
• 期刊: INORGANICS
• 影响因子: 2.9
• 作者: Carpenter, Casey A.;Brogdon, Phillip;Delcamp, Jared H.
• 通讯作者: Delcamp, Jared H.

2-body:Many-body QM:QM study of structures, energetics, and vibrational frequencies for microhydrated halide ions

• DOI: 10.1080/00268976.2018.1554827
• 发表时间: 2018-12
• 期刊: Molecular Physics
• 影响因子: 1.7
• 作者: T. Sexton;Gregory S. Tschumper

Computational Investigation on Electronic Structures and Properties of 4,6-Bis(nitroimino)-1,3,5-triazinan-2-one: An Insensitive Munition Compound

4,6-双(硝基亚氨基)-1,3,5-三嗪南-2-酮的电子结构和性质的计算研究：一种不敏感的弹药化合物

• DOI: 10.1021/acs.jpca.9b00736
• 发表时间: 2019
• 期刊: The Journal of Physical Chemistry A
• 作者: Pittman, Katarina M.;McAlexander, Harley R.;Tschumper, Gregory S.;Shukla, Manoj K.
• 通讯作者: Shukla, Manoj K.

Intramolecular Hydrogen Bonding in α-Epoxy Alcohols: A Conformational Analysis of 1,2-Dialkyl-2,3-epoxycyclopentanol Diastereomers

• DOI: 10.1246/cl.170932
• 发表时间: 2018-01-01
• 期刊: CHEMISTRY LETTERS
• 影响因子: 1.6
• 作者: Abdo, Yasmeen A.;Weeks, Justin W.;Tschumper, Gregory S.
• 通讯作者: Tschumper, Gregory S.