甘-L-氨的结构和振动分析以及在高压下相变的分析
José Avelar S Silva1, Daniel L Militão Vasconcelos2, Raphaela Araújo de Lima1
1Departamento de Física, Universidade Federal do Ceará, Caixa Postal 6030, 60021-970, Fortaleza, CE, Brazil.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
|September 19, 2023
概括
这项研究使用拉曼光谱学揭示了使用甘氨酸-L-氨晶体的压力诱导的构造变化. 这些分子重组在释放压力后是可逆的.
科学领域:
- 固态化学 固态化学
- 计算化学是一种计算化学.
- 频谱学是一种光谱学.
背景情况:
- 二是蛋白质的基本构建块.
- 了解它们在压力下的结构动态对于各种科学领域至关重要.
研究的目的:
- 为了研究甘-L-氨的结构和振动特性.
- 在不同压力条件下分析形状变化.
主要方法:
- 使用振动光谱法 (拉曼和红外) 进行了测试.
- 使用B3LYP功能和6-311++基础集进行了第一原则计算.
- 拉曼光谱法被用来研究在高达7.1 GPa的压力下的晶体.
主要成果:
- 确定了兹维特里昂形式的最低能量构造.
- 观察到约1.0GPa的形状变化,影响了格子和内部模式.
- 观察到的形状变化在减压时被发现是可逆的.
结论:
- 压力显著影响了甘-L-氨的分子结构和振动行为.
- 在压力下,二体表现出可逆的结构重组.
- 振动光谱是一种强大的工具,用于探测压力诱导的分子动力学.
相关概念视频
Phase Diagrams
41.4K
A phase diagram combines plots of pressure versus temperature for the liquid-gas, solid-liquid, and solid-gas phase-transition equilibria of a substance. These diagrams indicate the physical states that exist under specific conditions of pressure and temperature and also provide the pressure dependence of the phase-transition temperatures (melting points, sublimation points, boiling points). Regions or areas labeled solid, liquid, and gas represent single phases, while lines or curves represent...
41.4K
Phase Diagram
5.9K
The phase of a given substance depends on the pressure and temperature. Thus, plots of pressure versus temperature showing the phase in each region provide considerable insights into the thermal properties of substances. Such plots are known as phase diagrams. For instance, in the phase diagram for water (Figure 1), the solid curve boundaries between the phases indicate phase transitions (i.e., temperatures and pressures at which the phases coexist).
5.9K
IR Spectrum Peak Splitting: Symmetric vs Asymmetric Vibrations
1.1K
Identical bonds within a polyatomic group can stretch symmetrically (in-phase) or asymmetrically (out-of-phase). Similar to hydrogen bonding, these vibrations also influence the shape of the IR peak. Generally, asymmetric stretching frequencies are higher than symmetric stretching frequencies. For example, primary amines exhibit two distinct IR peaks between 3300–3500 cm−1 corresponding to the symmetric and asymmetric N-H stretching, while secondary amines exhibit a single...
1.1K
Phase Transitions
19.2K
Whether solid, liquid, or gas, a substance's state depends on the order and arrangement of its particles (atoms, molecules, or ions). Particles in the solid pack closely together, generally in a pattern. The particles vibrate about their fixed positions but do not move or squeeze past their neighbors. In liquids, although the particles are closely spaced, they are randomly arranged. The position of the particles are not fixed—that is, they are free to move past their neighbors to...
19.2K
¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR
1.1K
The axial and equatorial protons in cyclohexane can be distinguished by performing a variable-temperature NMR experiment. In this process, except for one proton, the remaining eleven protons are replaced by deuterium. The deuterium substitution avoids the possible peak splitting caused by the spin-spin coupling between the adjacent protons. The remaining proton flips between the axial and equatorial positions.
1.1K


