DFT VA TD-DFT USULLARI YORDAMIDA 7-GIDROKSIKUMARIN HOSILALARINING ELEKTRON SPEKTRLARI VA FIZIK-KIMYOVIY TAVSIFI
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DFT va TD-DFT usullari yordamida B3LYP/6-311++G (d,p) gibrid funksionalidan foydalangan holda bo‘yoq molekulasi optimallashtirildi, zaryadlarning taqsimlanishi va dipol momentlari asosiy (μg) va uyg‘ongan (μe) holatlarda hisoblab chiqildi. Shuningdek, kimyoviy potensial (μ), elektrmanfiylik (χ) va kimyoviy qattiqlik (η) baholandi. 7-gidroksikumarin kation shaklining kimyoviy potensialining past qiymatlari ushbu shaklning boshqa turlarga nisbatan barqarorroq va kamroq reaktiv ekanligini ko‘rsatadi. Hisoblashlar bo‘yoq molekulasining neytral shaklida kimyoviy qattiqlik yuqori ekanligini ko‘rsatadi, bu esa ushbu shaklda molekulaning donorlik qobiliyatining pastligidan dalolat beradi
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