KVANTOVO-HIMICHESKIY RASCHET NEKOTORYH DIOLOV METODOM MNDO
Abstract and keywords
Abstract (English):
For the first time it is executed quantum chemical calculation of a molecule of 3-silcosanolcyclotrialumoxandioltriboroxanpentaol-1,1,5,7,7 and 3-silcosanolcyclotrialumoxandiol-triboroxantetraol-1,1,5,7,7 method MNDO with optimization of geometry on all parameters. The optimized geometrical and electronic structure of this connection is received. Acid force of of3-silcosanolcyclotrialumoxandiol-triboroxanpentaol-1,1,5,7,7 and 3-silcosanolcyclotrialumoxandioltriboroxantetraol-1,1,5,7,7is theoretically appreciated. It is established, than it to relate to a class of weak H-acids (pKa=11;13, where pKa-universal index of acidity).

Keywords:
квантово-химический расчет, метод MNDO, 3-силоксанолциклотриалюмоксандиол-трибороксанпентаол-1,1,5,7,7, 3-силоксанолциклотриалюмоксандиол-трибоксантетраол-1,1,5,7,7, кислотная сила, quantum chemical calculation, method MNDO, 3-silcosanolcyclotrialumoxandiol-triboroxanpentaol-1,1,5,7,7, 3-silcosanolcyclotrialumoxandioltriboroxantetraol-1,1,5,7,7, acid strength
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