戊酸的构象：基质分离红外光谱研究

IF 0.6 4区物理与天体物理 Q4 PHYSICS, APPLIED

Low Temperature Physics Pub Date : 2024-09-04 DOI:10.1063/10.0028181

J. Mačytė, V. Šablinskas, J. Čeponkus

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引用次数: 0

摘要

基质分离红外吸收光谱与量子化学计算相结合，确定了戊酸构象的特征。使用 MP2 和 B3LYP 理论水平计算了可能的戊酸构象的几何形状和振动光谱。MP2 计算预测，最稳定的戊酸形式是非线性脂肪族链构象，这与 B3LYP 的结论相矛盾。分离在氩和氖基质中的戊酸的红外吸收光谱显示出复杂的带状结构，表明基质中存在不止一种结构的戊酸。通过比较计算光谱和实验光谱，我们得出结论：氩和氖基质中存在三种构象。其中两种构象（线性链 TTTT 和非线性 TGTT）的分布相当，而第三种构象 GGTT 的分布较少，与最稳定的构象的比例为 1:3。

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Conformers of valeric acid: Matrix isolation infrared spectroscopy study

Matrix isolation infrared absorption spectroscopy was combined with quantum chemical calculations to characterize valeric acid conformers. Geometries and vibrational spectra of possible valeric acid conformers were calculated using MP2 and B3LYP levels of theory. MP2 calculations predict that the most stable form of valeric acid is a nonlinear aliphatic chain conformer, this contradicts B3LYP findings. Infrared absorption spectra of valeric acid isolated in argon and neon matrices exhibit complicated band structures suggesting the presence of more than one structure of valeric acid trapped in the matrices. A comparison of calculated and experimental spectra allowed us to conclude that three conformers are trapped in argon and neon matrices. Two of them, the linear chain called here TTTT and nonlinear TGTT, are found in equal distribution while the third one GGTT is less populated, at the 1:3 ratio to the most stable one.

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来源期刊

Low Temperature Physics 物理-物理：应用

CiteScore

1.20

自引率

25.00%

发文量

138

审稿时长

3 months

期刊介绍： Guided by an international editorial board, Low Temperature Physics (LTP) communicates the results of important experimental and theoretical studies conducted at low temperatures. LTP offers key work in such areas as superconductivity, magnetism, lattice dynamics, quantum liquids and crystals, cryocrystals, low-dimensional and disordered systems, electronic properties of normal metals and alloys, and critical phenomena. The journal publishes original articles on new experimental and theoretical results as well as review articles, brief communications, memoirs, and biographies. Low Temperature Physics, a translation of the copyrighted Journal FIZIKA NIZKIKH TEMPERATUR, is a monthly journal containing English reports of current research in the field of the low temperature physics. The translation began with the 1975 issues. One volume is published annually beginning with the January issues.