Исследование электронной структуры и оптоэлектронных свойств 4-((2-гидрокси-3-метоксибензилиден)амино)-N-(тиазол-2-ил) бензолсульфонамида
Аннотация
Изучены молекулы 4-((2-гидрокси-3-метоксибензилиден)амино)-N-(тиазол-2-ил)бензолсульфонамида в различных концентрациях в диметилсульфоксиде (ДМСО). Определены ширина запрещенной зоны, координаты Тауца, показатели преломления, оптические и электрические свойства, диэлектрическая проницаемость при различных температурах. Показатель преломления рассчитывался по простой модели, основанной на данных о ширине запрещенной зоны, и сравнивался с экспериментальными значениями. Оптические свойства материалов изучались с учетом отражения и потерь на отражение на плазменных частотах, поскольку данные показатели имеют существенное значение. Расчеты проводились с использованием программы Gaussian гибридным методом функционала плотности (DFT) B3LYP с базисом 6-311G++ (d, p). Рассчитаны параметры химической активности и селективности,
в том числе HOMO-LUMO, глобальная жесткость, мягкость, электроотрицательность, электрофильность, нуклеофильность, химический потенциал, ширина запрещенной зоны и сродство к электрону. Для оптимизации геометрии титульной молекулы использовали гибридный метод функционала плотности (B3LYP)
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