Pajzderska A, Jarek M, Mielcarek J, Wąsicki J
Department of Inorganics and Analytical Chemistry, Poznan University of Medical Sciences , Grunwaldzka 6, 60-780 Poznan, Poland.
J Phys Chem B. 2016 Oct 20;120(41):10723-10728. doi: 10.1021/acs.jpcb.6b08482. Epub 2016 Oct 5.
Crystalline and amorphous diazepam, a psychoactive drug, were investigated by employing spin-lattice relaxation H NMR along with atom-atom calculations of the landscape of energy barriers. The activation barriers for reorientation of the methyl group in amorphous diazepam were found to be in the range of 1.9-12.7 kJ/mol. Atom-atom calculations permitted determination of the distribution of energy barriers for reorientations of methyl groups, which was in a good agreement with that obtained on the basis of experimental data. The NMR relaxation combined with calculations provided a quantitative description of the distribution of energy barriers including intra- and inter-molecular interactions.
通过采用自旋晶格弛豫氢核磁共振以及能量势垒景观的原子-原子计算，对精神活性药物结晶态和非晶态地西泮进行了研究。发现非晶态地西泮中甲基重新取向的活化势垒在1.9 - 12.7 kJ/mol范围内。原子-原子计算能够确定甲基重新取向的能量势垒分布，这与基于实验数据得到的结果高度吻合。核磁共振弛豫与计算相结合，对包括分子内和分子间相互作用在内的能量势垒分布进行了定量描述。
