Теоретическое исследование галогенированных производных антрацена: электронный и молекулярный аспект
Аннотация
В статье рассматриваются последствия галогенирования антрацена, одного из представителей полициклических ароматических углеводородов (ПАУ). С использованием метода теории функционала плотности (DFT) всесторонне исследован сложный характер взаимодействий между атомами галогена и молекулярной структурой антрацена. Взаимодействие галогенов, таких как фтор, хлор и бром, с ароматическими кольцами вызывает ряд изменений в электронной структуре, реакционной способности и оптических свойствах антрацена. Представленное исследование охватывает разнообразные аналитические аспекты и строится на основе анализа молекулярных орбиталей и
плотности состояний, УФ- и оптической спектроскопии, ИК-спектроскопии, ЯМР-спектроскопии и натурального анализа заселенностей (NBO), раскрывая сложную картину молекулярных модификаций. Электронные переходы, вибрационные сигнатуры и смещения в спектрах ЯМР галогенированных производных антрацена отражают динамику модификаций, происходящих под воздействием галогенирования. В работе также рассматриваются перспективы использования галогенсодержащих производных антрацена в медицине, экологии и оптоэлектронике. В статье всесторонне освещаются как теоретический, так и практический аспект
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