Spectral-chemometric and quantum-chemical study of the water-acetonitrile system

Association of molecules in the solution of acetonitrile and its binary mixtures with water has been studied using spectroscopy in the near-IR region (800–1100 nm) and the chemometric method of independent components implemented as a MILCA algorithm. The decomposition of the spectral curves of solutions has aimed to determine the number, structure, size, and stability of the associates in the wide concentration range (0–100%). The well-known MCR-ALS algorithm has been used to confirm the accuracy of the independent component analysis. Quantum-chemical computation has been performed for particles occurring in the solution. The results explain some abnormalities observed for water-acetonitrile solutions in reversephase chromatography.     

FC-空间中新的连续选择定理及其对广义模糊约束多目标对策的应用

建立了非紧FC-空间中新的连续选择定理,作为应用,获得了非紧FC-空间中广义模糊约束多目标对策的弱Pareto平衡存在定理.我们的结论统一、改进和推广了一些近期文献的已知结果.     

Investigation of basic relationships in spectral manifestations of vibrations of indanthrone molecule

The experimental spectrum of the indanthrone molecule has been interpreted theoretically. The calculation of vibration frequencies and intensities and the construction of the theoretical spectral curve were performed by means of a gragment method. The set of parameters obtained for the model of the indanthrone molecule provides an adequate reflection of features of spectral manifestations of the experiment, and also intramolecular interactions in the real molecular structure. A clear-cut spectrum-structure correlation is revealed.K. A. Timiryazev Agricultural Academy. Scientific-Research Institute of Physical Problems. Translated from Zhurnal Strukturnoi Khimii, Vol. 34, No. 1, pp. 179–189, January–February, 1993.     

Calculation of the spectral distribution of absorption coefficients in vibrational spectra of complicated molecules,polymers and molecular crystals

The interpretation of vibrational spectra of complicated systems is necessary for the subsequent use of these spectra in the analysis of the structure and physical properties of complicated molecules, polymers and molecular crystals.This interpretation is accomplished with the aid of various methods including calculations of frequencies and in certain cases use of the intensities of absorption bands.