Russian Journal of Biological Physics and Chemisrty Russian Journal of Biological Physics and Chemisrty АКТУАЛЬНЫЕ ВОПРОСЫ БИОЛОГИЧЕСКОЙ ФИЗИКИ И ХИМИИ 2499-9962 54177 МОЛЕКУЛЯРНАЯ БИОФИЗИКА И ФИЗИКА БИОМОЛЕКУЛ MOLECULAR BIOPHYSICS AND PHYSICS OF BIOMOLECULES МОЛЕКУЛЯРНАЯ БИОФИЗИКА И ФИЗИКА БИОМОЛЕКУЛ Theoretical study of vibrational spectra complexes of carnosine with zinc Теоретическое исследование колебательных спектров комплексов карнозина с цинком Демухамедова С Д Demukhamedova S D svetlanabest@mail.ru Бакинский Государственный Университет ru Baku State University ru 25 06 2017 25 06 2017 2 1 300 304 20 06 2017 20 06 2017 https://rusjbpc.ru/en/nauka/article/54177/view

В работе квантовохимическим методом функционала плотности DFT/B3LYP в базисе 6-31G исследовано пространственное и электронное строение и колебательные спектры мономерных комплексов природного дипептида карнозина с цинком для двух таутомерных форм N1H и N3H его имидазольного кольца. Получены геометрические и энергетические параметры, рассчитаны величины парциальных зарядов на атомах, получены частоты и интенсивности полос поглощения ИК спектров комплексов и теоретические спектры комплексов обоих таутомерных форм. В работе приведены энергетические параметры, значения дипольных моментов и HOMO и LUMO орбиталей, а также парциальные значения зарядов на атомах исследуемых комплексов. Дипольные моменты молекул свидетельствуют о большей компактности пространственной конфигурации комплексов с формой имидазольного кольца N3H. Произведена теоретическая интерпретация полученных теоретических спектров мономерных комплексов карнозина с цинком для двух таутомерных форм по распределению потенциальной энергии по колебательным координатам.

In this work the spatial and electronic structure and vibrational spectra of the monomeric complexes of the natural dipeptide of carnosine with zinc for two tautomeric forms of N1H and N3H of its imidazole ring were studied by the quantum-chemical method of the DFT / B3LYP density functional in the 6-31G basis. Geometric and energy parameters were obtained, the values of partial charges on atoms were calculated, the frequencies and intensities of the absorption bands of the IR spectra of the complexes and the theoretical spectra of the complexes of both tautomeric forms were obtained. The paper presents energy parameters, the values of dipole moments and HOMO and LUMO orbitals as well as partial values of charges on the atoms of the complexes under study. The dipole moments of the molecules indicate a greater compactness of the spatial configuration of the complexes with the shape of the imidazole N3H ring. Theoretical interpretation of the obtained theoretical spectra of monomeric complexes of carnosine with zinc for two tautomeric forms on the distribution of potential energy over vibrational coordinates was made.

 карнозин комплексы с цинком структура квантово-химические расчеты колебательные спектры

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