Ni (II) KATIONI VA 1,3,5-TRIS-(BETTA OKSOETIL)GEKSAGIDROKSO-S-TRIAZIN ASOSIDA XILAT KOMPLEKS SINTEZINING KVANT KIMYOVIY TADQIQI
Keywords:
Kalit so’zlar: Xelat kompleks, barqarorlik konstantasi, dipol momenti, reaksion qobilyat, sirt potensial energiyasi, IQ spektr.Abstract
Annotasiya: Ba’zi o’tish metallari kationlarining organik ligant 1,3,5-tris-(betta oksietil) geksagidro-s-triazin bilan hosil qiladigan mikrokristalli komplekslarining strukturaviy barqarorligi, zaryad o’tkazish effektlari, molekulada electron zichlik taqsimoti orqali reaksion markazlarning holati, atomlar orasidagi masofa kabi fizik kattaliklari DFT (B3LYP va CAM-B3LYP) usulida o’rganildi. Ni2+ kationi va ikki: xil 1,3,5-tris-(betta oksietil) geksagidro-s-triazin asoslangan to’rtta muvofiqlashtirish oktaedr koordinatsion konfiguratsiyaga ega bo’lgan metall-organik kompleklarida singlit va triplit spin holatlarining sirt potensial energiyalarini qiymatini spin-orbitall bog’lanishlarini hisoblash orqali amalga oshirildi. Unga ko’ra 1,3,5-tris-(betta oksietil) geksagidro-s-triazinning Ni (II) kationlari bilan hosil qilgan komplekslarining mos ravishda barqarorlik konstantasi logβ =4,56; logβ =5,14 dipol momenti (D, debay) 6,125; 5,77 molekula umumiy energiyasi (E.a.u) -418,546; -614,37 elektrofillik qobilyati (σ) 0,462±0,01 eV ekanligi aniqlandi.
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