HYPERCHEM DASTURIDA 2(1H-BENZOTRIAZOL-1-IL)-SIRKA KISLOTASINING ATOMLARI ZARYAD QIYMATI VA AYRIM ENERGETIK PARAMETRLARINI O‘RGANISH
Keywords:
2(1H-benzotriazol-1-il)-sirka kislotasi, MM+, AMBER, BIO+ va OPLS MM, IQ-spektr, AM1, RM1, PM3Abstract
Ushbu maqolada HyperChem dasturi yordamida 2-(1H-benzotriazol-1-il)-sirka kislotasining zaryad qiymatlari, hosil bo‘lish issiqligi va IQ-spektrlari yarim empirik (AM1, RM1, PM3) hamda molekulyar mexanika (MM+, AMBER, BIO+, OPLS) usullari asosida nazariy o‘rganildi. Hosil bo‘lish issiqlik energiyasi BIO+(CHARMM) usulida maksimal, MM+ usulida esa minimal qiymatga ega bo‘lgani aniqlandi, bu esa energetik parametrlarni hisoblashda BIO+(CHARMM) usulining samaraliroq ekanligini ko‘rsatadi. Atomlarning zaryad qiymatlarida usullar o‘rtasida ozgina farqlar kuzatilgan bo‘lsa, tebranish spektrlarida sezilarli farq aniqlanmadi, faqat kichik kimyoviy siljish qayd etildi.
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