Распределение электронной плотности и новые подходы к анализу природы химической связи в молекулярных кристаллах
Диссертация
Несмотря на значительный прогресс в данных областях физической химии и появление новых специализированных научных журналов (Crystal Growth and Design, Crystal Engineering Communication), посвященных инженерии кристаллов успех предсказания кристаллических структур и получения заданных кристаллических упаковок молекул оказался не столь обнадеживающим, как хотелось бы, и как требуется для… Читать ещё >
Содержание
- Глава 1. Методы и подходы
- 1. 1. Основные положения теории «Атомы в молекуле»
- 1. 2. Мультипольная модель и мультипольное уточнение
- Глава 2. Внутримолекулярные взаимодействия
- 2. 1. Внутримолекулярные Н-связи
- 2. 2. Невалентные (вторичные) внутримолекулярные взаимодействия
- Глава 3. Межмолекулярные взаимодействия
- 3. 1. «Контролируемая» спонтанная кристаллизация
- 3. 2. Бифуркатные Н-связи
- 3. 3. Н-связи в полигидратах
- 3. 4. Прочная межмолекулярная 0-Н.0 связь в дифенилфосфоновой кислоте и 109 характер химической связи Р
- 3. 5. Стекинг-взаимодействия
- 3. 6. Слабые С-Н.галогенид взаимодействия
- 3. 6. 1. Супрамолекулярная организация в кристаллах «ионных жидкостей»
- 3. 7. Оценка энергии кристаллической решетки
- 3. 7. 1. Молекулярные кристаллы со слабыми межмолекулярными контактами
- 3. 7. 1. 1. [2.2]Парациклофан
- 3. 7. 1. 2. Бис (т16-бензол)хром
- 3. 7. 1. 3. 1,2,4,5-Тетразин
- 3. 7. 2. Молекулярные кристаллы с прочными межмолекулярными взаимодействиями
- 3. 7. 1. Молекулярные кристаллы со слабыми межмолекулярными контактами
- 3. 8. Межмолекулярные контакты в кристаллах высокоэнергетических соединений. j^g
- 3. 9. Взаимодействия с участием атомов водорода в производных икосаэдрических карборанов
- 3. 9. 1. 1-Фенил-о-карборан
- 3. 9. 2. Конкуренция H. F и Н. Н взаимодействий в кристалле 8,9,10,12-тетрафтор-о-карборана
- 3. 9. 3. Взаимодействия Na. H-В в кристалле натриевой соли заряд-компенсированного [9-SMe2−7,8-C2B9Hio]~ нидо-карборана
- 4. Экспериментальная часть
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