Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy ( IF 4.3 ) Pub Date : 2019-01-31 , DOI: 10.1016/j.saa.2019.01.087
F.S.C. Rêgo , F.E.A. Melo , C.E.S. Nogueira , A. Polian , P.T.C. Freire , P.F. Façanha Filho , J.A. Lima
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DL‑isoleucine single crystals were grown by the slow evaporation method at ambient temperature. Their vibrational properties were studied at ambient temperature as a function of pressure by Raman scattering. At ambient conditions the mode assignment was done in terms of the Potential Energy Distribution (PED) through density functional theory calculations. Both nitrogen and neon were used as pressure transmitting media. The pressure-dependent investigation shows modifications in the Raman spectra recorded between 30 and 3200 cm−1 that were interpreted as phase transitions undergone by the crystal between 1.3 and 1.9 GPa and between 3.6 and 5.1 GPa. Finally, stress was simulated on the unit cell of the crystal from ambient up to 5.0 GPa.
中文翻译:

DL-异亮氨酸晶体的高压拉曼散射和DFT计算
DL-异亮氨酸单晶通过缓慢蒸发法在环境温度下生长。通过拉曼散射研究了在环境温度下它们的振动特性随压力的变化。在环境条件下,通过密度泛函理论计算,根据势能分布(PED)进行了模式分配。氮气和氖气都用作压力传递介质。压力依赖性研究表明,记录在30和3200 cm -1之间的拉曼光谱发生了变化,这被解释为晶体在1.3和1.9 GPa之间以及在3.6和5.1 GPa之间经历了相变。最后,模拟了从环境到5.0 GPa的晶体晶胞应力。