Reactions of oxomolybdenum compounds with nitrogen donor ligands and related computational calculations

Abstract

MoCl2O2 ile çift dişli azot verici N-N ligandları olan fenilendiamin türevleriyle 1-8 (sırasıyla, o-fenilendiamin, N-fenil-o-fenilendiamin, 4-Metil-o-fenilendiamin, 4-Nitro-o-fenilendiamin, p-fenilendiamin, N-fenil-p-fenilendiamin, 2,6-dikloro-p-fenilendiamin, 2,3,5,6-tetrametil-p- fenilendiamin) dioksomolibden(VI) bileşiğinin reaksiyonu THF çözeltisinde azot altında yapıldı.Yeni dioksomolibden complexlerinin karakterizasyonu elemental analiz, FT-IR, 1H-NMR ve 13C-NMR spektroskopisi ile yapıldı. Buna ilave olarak, bileşiklerin kararlılığını açıklamak için semi ampirik PM3 ve DFT metotlarını içeren moleküler mekanik ve kuantum kimyasal hesapları yapıldı.

Reaction of the dioxomolybdenum(VI) compound, MoCl2O2 with phenylenediamine derivatives the bidentate N-N nitrogen ligands 1-8 (o-phenylenediamine, N-phenyl-o-phenylenediamine, 4-Methyl-o-phenylenediamine, 4-Nitro-o-phenylenediamine, p-phenylenediamine, N-phenyl-p-phenylenediamine, 2,6-dichloro-p-phenylenediamine, 2,3,5,6-tetramethyl-p-phenylenediamine, respectively) have been examined under nitrogen in THF solution.The novel dioxomolybdenum complexes were characterized by elemental analysis, FT-IR, 1H-NMR and 13C-NMR spectroscopy. In addition, molecular mechanics and quantum chemical calculations including semi empirical PM3 and DFT methods were carried out to discuss the stability of the compounds.