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Multi-frequency EPR/ENDOR and DFT study of impurities in (nano)hydroxyapatiteтезисы доклада
- Авторы: Biktagirov T.B., Gafurov M.R., Mamin G.V., Iskhakova K.B., Klimashina E.S., Putlayev V.I., Orlinskii S.B.
- Сборник: Actual problems of magnetic resonance and its application. XVII International Youth Scientific School
- Тезисы
- Год издания: 2014
- Место издания: Kazan University Kazan, Russian Federation
- Первая страница: 19
- Аннотация: We demonstrate the application of combined experimental-computational approach for studying ionic substitutions in the structure of hydroxyapatite Ca10(PO4)6(OH)2 nanocrystals (nano-HAp). Our initial interest to the nano-HAp was motivated by the search for reliable prognostic markers to trace the atherosclerotic plaque development at the early stages of atherosclerosis. We have exploited the increased sensitivity and resolution of the high-frequency electron paramagnetic resonance (EPR) for studying the tissues of aorta walls of male patients and synthesized nano-HAp as model systems for the calcified tissues. We have spread our studies onto the investigations of different nano-HAp samples by means of X- (9.5 GHz) and W-band (94 GHz) EPR and double resonance (ENDOR) pulsed techniques. It is demonstrated that during the wet synthesis process nitrate anions from the by-products can incorporate into the nano-HAp. The comparison of the experimental data with spectroscopic and structural information as followed from ab initio density functional theory (DFT) calculations allowed us determining the nature of the NO3 -/NO32- impurity and the particular crystallographic site of the nitrate location in nano-HAp.
- Добавил в систему: Климашина Елена Сергеевна
Прикрепленные файлы
| № | Имя | Описание | Имя файла | Размер | Добавлен |
|---|---|---|---|---|---|
| 1. | Полный текст | mrschool2014_Klimashina.pdf | 389,6 КБ | 1 ноября 2014 [alenakovaleva] |