4-(苯磺酰)-啉分子晶体拉曼光谱的压力依赖性

IF 1.2 4区物理与天体物理 Q3 PHYSICS, MULTIDISCIPLINARY

Revista Mexicana De Fisica Pub Date : 2023-11-01 DOI:10.31349/revmexfis.69.060502

Thiago Andrade De Toledo, Eduardo Delmondes Silva, Jorge Luiz Brito de Faria, Luiz Everson Da Silva, Paulo Sérgio Pizani

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引用次数: 0

摘要

利用多核(1H和13C)核磁共振、红外和拉曼光谱技术，研究了4-(苯磺酰基)-啉C10H13NO3S在3.2 GPa压力下的结构和振动特性，并利用B3LYP功能和6-31G (d,p)基集和势能分布(PED)进行了分子建模和振动模式分配。实验光谱与计算光谱进行了比较，显示出较好的精度。样品承受0 ~ 3.2 GPa的高压。压力测量结果表明，在0.7、1.7和2.5 GPa附近存在构象转变，这种转变主要发生在一些光谱区域，主要是在高能振动带。

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Pressure dependence on Raman spectra of the molecular crystal 4-(benzenesulfonyl)-morpholine

The structural and vibrational properties of 4-(benzenesulfonyl)-morpholine, C10H13NO3S, have been studied using multinuclear (1H and 13C) NMR, IR and Raman spectroscopy techniques at pressures up to 3.2 GPa, as well as molecular modeling and vibrational mode assignment using DFT calculations with B3LYP functional and 6-31G (d,p) basis set and potential energy distribution (PED). Experimental and calculated spectra were compared and showed good accuracy. The sample was subjected to high pressure in the range of 0 to 3.2 GPa. The pressure measurements suggest a conformational transition for values around 0.7, 1.7 and 2.5 GPa, which was observed in some spectral regions, mainly in the high energy vibrational bands.

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来源期刊

Revista Mexicana De Fisica 物理-物理：综合

CiteScore

2.20

自引率

11.80%

发文量

审稿时长

4-8 weeks

期刊介绍： Durante los últimos años, los responsables de la Revista Mexicana de Física, la Revista Mexicana de Física E y la Revista Mexicana de Física S, hemos realizado esfuerzos para fortalecer la presencia de estas publicaciones en nuestra página Web ( http://rmf.smf.mx).