评估异形CF,CF2和CF3群体作为振动的斯特克效应记者
R Cruz1, K Ataka1, J Heberle1,2
1Fachbereich Physik, Freie Universität Berlin, Berlin 14195, Germany.
The Journal of chemical physics
|May 30, 2024
概括
了解化作用的理解
科学领域:
- 物理化学 物理化学
- 计算化学的计算化学
- 频谱学是一种光谱学.
背景情况:
- 化在分子设计中至关重要,影响溶解和静电相互作用.
- 碳- (C-F) 键在溶液中的行为是理解这些效应的关键.
- 振动光谱学通过振动斯塔克效应 (VSE) 提供了对分子静电的直接洞察.
研究的目的:
- 为了研究不同异形化模式 (单,二,三化) 的VSE.
- 为了比较异形C-F键与芳香键的VSE反应.
- 为了确定各种化组中的C-F键的电场灵敏度和方向.
主要方法:
- 用密度函数理论 (DFT) 进行电子结构计算.
- 在不同极性的溶剂中采用分子动力学 (MD) 辅助的溶色分析.
- 对于正常模式的v ((C-F)) 确定了Stark调整速率和差异二极极向量方向.
主要成果:
- 获得的Stark调节速率范围在0.2-0.8cm-1/MV/cm之间).
- 发现CF3aliphatic组表现出最低的电场灵敏度,而CF3aliphatic组显示出最高的电场灵敏度.
- 观察到,Stark调整速率向量可以与分子对称轴相比明显倾斜,从而实现多维静电映射.
结论:
- 阿里法式化模式对电场的反应不同,灵敏度不同.
- 斯塔克调向量的定向提供了一个细微的分子静电学超越静态双极的细微视图.
- 化分子的准确建模需要多极和/或可极化的分子动力学力场.
更多相关视频
07:11ARL Spectral Fitting as an Application to Augment Spectral Data via Franck-Condon Lineshape Analysis and Color Analysis
Published on: August 19, 2021
2.4K
12:08Catalytic Reactions at Amine-Stabilized and Ligand-Free Platinum Nanoparticles Supported on Titania During Hydrogenation of Alkenes and Aldehydes
Published on: June 24, 2022
3.5K
相关概念视频
IR Frequency Region: Alkene and Carbonyl Stretching
727
Double bonds in alkenes and carbonyl compounds exhibit stretching frequencies in the diagnostic region of the IR spectrum. In addition, alkenes exhibit vinylic C–H stretching and C–H out-of-plane bending absorptions that are useful for identifying substitution patterns.
Stretching frequencies are affected by several factors, such as resonance, inductive effects, ring strain, dipole moment, and hydrogen bonding. Consequently, the stretching frequency of the carbonyl double bond...
Stretching frequencies are affected by several factors, such as resonance, inductive effects, ring strain, dipole moment, and hydrogen bonding. Consequently, the stretching frequency of the carbonyl double bond...
727
IR Frequency Region: Alkyne and Nitrile Stretching
850
Both alkyne (C≡C) and nitrile (C≡N) functional groups contain triple bonds and show stretching absorptions around the wavenumber range of 2100 to 2300 cm−1 in the diagnostic region of the IR spectra.
Comparing the stretching vibrational frequency of C≡C triple bonds with that of double and single bonds, it is evident that C≡C triple bonds exhibit a higher stretching frequency than C=C double and C–C single bonds. Similarly, the C≡N triple bond...
Comparing the stretching vibrational frequency of C≡C triple bonds with that of double and single bonds, it is evident that C≡C triple bonds exhibit a higher stretching frequency than C=C double and C–C single bonds. Similarly, the C≡N triple bond...
850
IR and UV–Vis Spectroscopy of Aldehydes and Ketones
5.4K
Infrared spectroscopy, also known as vibrational spectroscopy, is mainly used to determine the types of bonds and functional groups in molecules. In aldehydes and ketones, the carbonyl (C=O) bond shows an absorption around 1710 cm-1. The C=O bond vibration of an aldehyde occurs at lower frequencies than that of a ketone. In addition to the C=O absorption in an aldehyde, the aldehydic C–H bond also gives two peaks in the 2700–2800 cm-1 range. This absorption, coupled with the...
5.4K
IR Frequency Region: X–H Stretching
969
In IR spectroscopy, signals produced by the X−H bonds (such as C−H, O−H, or N−H) can be observed in the frequency range of 2700–4000 cm–1. The C−H stretching vibration forms sharp bands in the region 2850–3000 cm–1. The presence of the O−H stretching vibration leads to the forming of an absorption band in the frequency range 3650–3200 cm−1. At the same time, N−H stretching can be confirmed by absorption bands in...
969
IR Spectroscopy: Molecular Vibration Overview
2.1K
When Infrared (IR) radiation passes through a covalently bonded molecule, the bonds transition from lower to higher vibrational levels. The fundamental vibrational motions that result in infrared absorption can be classified as stretching or bending vibrations.
Stretching vibrations are vibrational motions that occur along the bond line, changing the bond length or distance between two bonded atoms. They are further distinguished as symmetric or asymmetric. In symmetric stretching, the...
Stretching vibrations are vibrational motions that occur along the bond line, changing the bond length or distance between two bonded atoms. They are further distinguished as symmetric or asymmetric. In symmetric stretching, the...
2.1K
IR Absorption Frequency: Hybridization
681
Hydrocarbons such as alkanes, alkenes, and alkynes show characteristic C–H stretching absorption bands. These IR stretching frequencies depend on the hybridization of the involved carbon atom and can be explained in terms of the s character of each hybridized atomic orbital.
Among the sp, sp2, and sp3 hybridized orbitals, sp orbitals have the maximum s character (50%). Consequently, the electrons are held more closely to the nucleus, resulting in stronger and shorter C–H bonds that...
Among the sp, sp2, and sp3 hybridized orbitals, sp orbitals have the maximum s character (50%). Consequently, the electrons are held more closely to the nucleus, resulting in stronger and shorter C–H bonds that...
681
