Barazorda-Ccahuana Haruna L, Nedyalkova Miroslava, Kichev Ilia, Madurga Sergio, Donkova Borjana, Simeonov Vasil
Centro de Investigación en Ingeniería Molecular-CIIM, Vicerrectorado de Investigación, Universidad Católica de Santa María, Urb. San José s/n-Umacollo, 04000 Arequipa, Peru.
Department of Inorganic Chemistry, Faculty of Chemistry and Pharmacy, University of Sofia St. Kl. Okhridski, 1, J. Bourchier Blvd., 1164 Sofia, Bulgaria.
ACS Omega. 2020 Apr 15;5(16):9071-9077. doi: 10.1021/acsomega.9b03434. eCollection 2020 Apr 28.
The experimental and computational vibrational study for three different manganese(II) oxalates hydrates was explored. The elucidation of IR and Raman spectra were discussed based on their structural singularity; in the same way, they establish some interesting relations between them in the field of computational and statistical approaches. The density functional theory (DFT) computational approach was conducted for accurate prediction and interpretation of the intermolecular effects based on experimental and calculated IR and Raman spectra in the solid-state data in combination with multivariate statistical technique. The proposed computational scheme was also explored for the case of the isolated-molecule model. The goals of the study were to access the accuracy of the proposed procedure for solid-state calculations along with electron calculations for the isolated molecules and to reveal the similarities within the groups of objects by the cluster analysis (CA) techniques and two-way CA for the data. The presented simulation procedure should be very valuable for exploring and to classify other oxalate compounds.
对三种不同的草酸锰（II）水合物进行了实验和计算振动研究。基于它们的结构奇异性讨论了红外光谱和拉曼光谱的解析；同样，它们在计算和统计方法领域建立了一些有趣的关系。采用密度泛函理论（DFT）计算方法，结合多元统计技术，基于实验和计算的红外光谱和拉曼光谱，对固态数据中的分子间效应进行准确预测和解释。还针对孤立分子模型的情况探索了所提出的计算方案。该研究的目标是评估所提出的固态计算程序以及孤立分子电子计算的准确性，并通过聚类分析（CA）技术和数据的双向CA揭示对象组内的相似性。所提出的模拟程序对于探索和分类其他草酸盐化合物应该非常有价值。
