N-(2-OXO-2H-CHROMEN-3-CARBONYL) цитизинінің электрондық және құрылымдық қасиеттерін теориялық зерттеу.
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DOI:
https://doi.org/10.31489/2025N4/39-45Кілт сөздер:
цитизин, кумарин, кешен, тығыздық функционалы теориясы, УК-көрінетін спектроскопия, люминесценциялық спектроскопия.Аңдатпа
Цитизин мен кумарин негізіндегі жаңа қосылыстар фармацевтика өнеркәсібі үшін олардың болашағы зор биологиялық белсенділігіне байланысты үлкен қызығушылық тудырады. Бұл белсенділік молекуланың құрылымымен тығыз байланысты және ерекше электрондық қасиеттері арқылы байқалады. Осы жұмыста жаңадан синтезделген N-(2-oxo-2H-chromen-3-carbonyl)cytisine қосылысының электрондық және құрылымдық қасиеттерін теориялық тұрғыдан зерттеу нәтижелері келтірілген. Негізгі және бірінші қозған күйлердің молекулалық құрылымдары анықталып, олардың конформациялық әртүрлілігі ескерілген құрылымдық ерекшеліктері талданды. Жұтылу және сәуле шығару спектрлеріндегі жолақтардың қарқындылығын анықтайтын тік электрондық ауысулардың ықтималдықтары есептелді. Алынған теориялық нәтижелер этанол ерітінділерінің эксперименттік жұтылу және люминесценция спектрлерімен салыстырылды.
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