MASS-SPECTROMETRY AND QUANTUM-CHEMICAL STUDY ЩА SELF-ASSOCIATION PROCESSES OF GLYCYRRHIZINIC ACID MOLECULES

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Борисенко, Николай Иванович ; Борисенко, Сергей Николаевич ; Лекарь, Анна Владимировна ; Милов, Алексей Александрович ; Ветрова, Елена Владимировна (2013)
  • Publisher: Altai State University
  • Journal: Khimiia rastitel'nogo syr'ia (Chemistry of plant raw material) (issn: 1029-5143)
  • Related identifiers: doi: 10.14258/jcprm.1302085
  • Subject: self-association, glycyrrhizinic acid, mass-spectrometry, electrospray ionization, quantum-chemical research, complexation, supramolecular complex | самоассоциация, глицирризиновая кислота, масс-спектрометрия, ионизация электрораспылением, квантовохимические расчеты, комплексообразование, супрамолекулярные комплексы

The mass spectrometry with electrospray ionization  has used to study the processes of the formation the self-association  complexes  Glycyrrhizinic acid (GA). The data of mass spectrometry have  proved the presence of dimers and trimers of GA for samples of 0,2% Monoammonium salt of GA at pH 5,5 and pH 2. These data are consistent with the quantum-chemical calculations of self-associates of glycyrrhizic acid. The quantum-chemical calculations predict the formation of clusters of the general form Xn with a value of n from 1 to n = 6. The data of mass spectrometry and the results of quantum chemical calculations demonstrated   that  the most stable clusters have built on the principle of «head – tail». Self-associated complex of GA composed of two molecules of GA create a cavity between them, with the size which is enough to include guest molecules with the similar size.
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