权益分类	功能权益	普通用户	{{item.name}}会员
{{category.name}}	{{benefitItem.name}}

Conformational Analysis and Energetics of Cyclic and Open Chain Ketones, Ethers, and Hydrocarbons

环状和开链酮、醚和烃的构象分析和能量学

基本信息

批准号：
9727788
负责人：
Tomas Baer
金额：
$ 34万
依托单位：
University of North Carolina at Chapel Hill
依托单位国家：
美国
项目类别：
Continuing Grant
财政年份：
1998
资助国家：
美国
起止时间：
1998-04-01 至 2002-03-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=9727788&HistoricalAwards=false
关键词：
Conformational Analysis Energetics Cyclic Open

项目摘要

In this project supported by the Experimental Physical Chemistry Program of the Chemistry Division, Tomas Baer will use resonance enhanced multi-photon ionization spectroscopy (REMPI) of jet-cooled molecules to investigate the ultraviolet spectra and conformational equilibria of ring and open-chain molecules such as ketones, ethers, and hydrocarbons. Temperature-dependent spectral data will yield conformational enthalpy differences which can be compared with values from calculations. Gas-phase measurements will be related to solution studies via solvent effects. Vibrational relaxation-isomerization rates in the supersonic expansion will be modeled using the master equation. The accurate measurement of interaction energies will provide valuable information about the nature and strength of non-bonded interactions of alkyl groups in organic molecules. Many molecules have flexible structures, where the overall positions of atoms can vary significantly without breaking or making any of the strong chemical bonds that connect the atoms. The many forces exerted among different regions of a molecule that are much weaker than chemical bonds can strongly influence the overall arrangement of atoms in the molecule. For large molecular systems (such as biological molecules), the collective effect of these small forces can play a dominant role in determining the structure, and thus the functional behavior, of the molecule. These studies will explore the nature of some of these weak interaction energies. Results from this project could help to refine the data bases used for computational predictions of properties of large organic molecules.

在这个由实验物理化学计划支持的项目中，化学部门的Tomas Baer将使用共振增强技术喷射冷却分子的多光子电离光谱（REMPI），研究了环的紫外光谱和构象平衡和开链分子如酮、醚和烃。温度依赖的光谱数据将产生构象焓可以与计算值进行比较的差异。气相测量将通过溶剂与溶液研究相关方面的影响. 超声场中振动弛豫-异构化速率将使用主方程对膨胀进行建模。准确相互作用能的测量将提供有价值的信息关于烷基非键相互作用的性质和强度在有机分子中。许多分子具有灵活的结构，原子可以变化很大，而不会破坏或使任何强的连接原子的化学键。许多力量施加在分子的不同区域比化学键弱得多可以强烈影响分子中原子的整体排列。对于大分子系统（如生物分子），这些小力量的集体作用可以在确定的结构，从而功能行为，分子。这些研究将探讨其中一些薄弱的性质，相互作用能该项目的结果可能有助于完善用于计算预测大体积材料性能的数据库有机分子