Theoretical and Experimental Study of the Mechanism of Reaction Formation of Cyanine Dyes

• 作者: Boshkayeva Assyl Omarova Roza Pichkhadze Guram Shalpykova Nasiba
• 来源期刊: 有机化学国际期刊(英文)
• 学科: 化学
• 关键词: Cyanine DYE Β-LACTAM Quantum-Chemical Method PENICILLIN Acid DERIVATIVE of Glutaconic DIALDEHYDE Electronic Density The Binding Energy HyperChem
• 年，卷（期）: yjhxgjqkyw_2014,（5）
• 页码范围: 279-285
• 页数: 7页
• 分类号: O6

摘要

To study the theoretical bases of the mechanism of reaction formation of cyanine dyes, special importance is gained by methods of quantum chemistry. The use of these methods is provided with the known molecular and dynamic HyperChem program. The purpose of studying was quantum and chemical studying of features of a geometrical and electronic structure of model molecules of penicillin acid, of derivative of glutaconic dialdehyde (DGD), and the cyanine dyes, and also an assessment of power of process of their formation. For studying was carried out the experimental mark of chemism of course of reaction with theoretical justification of the mechanism of reaction formation of cyanine dyes. The results show that all studied model molecules are thermodynamic steady systems to what values of enthalpies of their formation, rather high on an absolute value, testify negative on a sign. Reaction goes by the mechanism of nucleophilic addition.