Исследование структурных и термохимических свойств соединений с амидной группой методами газовой электронографии и квантовой химии
Диссертация
Бурный прогресс компьютерной техники в последнее время привел к широкому распространению квантово-химических расчетов геометрии свободных молекул, которые могут быть применены для расчета термодинамических характеристик веществ и использованы в изучении химических процессов, протекающих с участием этих соединений. Экспериментальные данные о термодинамических свойствах имеются лишь для… Читать ещё >
Содержание
- Глава 1. Определение строения молекул методом газовой электронографии
- 1. 1. Основы метода газовой электронографии
- 1. 2. Статическая модель. Приближение малых колебаний
- 1. 3. Приближение больших амплитуд. Динамическая модель
- 1. 4. Физический смысл параметров в электронографии
- 1. 5. Структурный анализ
- 1. 6. Совместный структурный анализ данных газовой электронографии и вращательной спектроскопии
- 1. 7. Привлечение в структурный анализ данных квантовой химии
- 1. 8. Первичная обработка экспериментальных данных. Условия проведения электронографического эксперимента
- Глава 2. Электронографическое исследование молекулы барбитуровой кислоты
- 2. 1. Обзор экспериментальных и теоретических исследований
- 2. 2. Квантово-химические расчеты
- 2. 3. Структурный анализ
- 2. 4. Обсуждение результатов
- Глава 3. Электронографическое исследование молекул 1-метилурацила и 1-метилтимина
- 3. 1. 1-Метилурацил
- 3. 1. 1. Обзор экспериментальных и теоретических исследований
- 3. 1. 2. Квантово-химические расчеты
- 3. 1. 3. Структурный анализ
- 3. 2. 1-Метилтимин
- 3. 2. 1. Обзор экспериментальных и теоретических исследований
- 3. 2. 2. Квантово-химические расчеты
- 3. 2. 3. Структурный анализ
- 3. 3. Обсуждение результатов
- 3. 1. 1-Метилурацил
- Глава 4. Электронографическое исследование молекулы форманилида
- 4. 1. Обзор экспериментальных и теоретических исследований
- 4. 2. Квантово-химические расчеты
- 4. 3. Структурный анализ
- 4. 4. Обсуждение результатов
- Глава 5. Теоретическое исследование термохимических свойств амидов
- 5. 1. Обзор экспериментальных и теоретических термохимических исследований амидов
- 5. 2. Квантово-химические методы расчета энтальпии образования и энергий разрыва связей
- 5. 2. 1. Расчет энтальпии образования из реакций атомизации
- 5. 2. 2. Метод Gaussian-4 (G4)
- 5. 2. 3. Метод изодесмических реакций
- 5. 2. 4. Расчет энергий разрыва связей
- 5. 3. Расчет методом G4 энтальпий образования и энергий разрыва связи N-C (O) для 71 соединения, содержащего амидную группу
- 5. 3. 1. Оптимизация геометрии и определение стабильных конформеров
- 5. 3. 2. Расчет энтальпий образования молекул. Сравнение с экспериментом
- 5. 3. 3. Расчет энтальпий образования радикалов. Сравнение с экспериментом
- 5. 3. 4. Расчет энергий диссоциации связи N-C (O)
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