Synthesis, Crystal Structure and Density Functional Theory Study of (2-(2-Hydroxyphenyl)benzimidazolate-based Al(III) Complex Cocrystallized by DMF Solvate and Neutral (2-(2-Hydroxyphenyl)benzimidazole

The aluminium(III) complex with 2-(2-hydroxyphenyl)benzimidazole, namely [Al-2(mu-OH)(2)L-4)]center dot 6DMF center dot 2HL (1 center dot 6DMF center dot 2HL) (HL = 2-(2-hydroxyphenyl)benzimidazole), has been synthesized and characterized by X-ray crystallography. It crystallizes in monoclinic space group C2/c with cell parameters a = 23.6752(13) , b = 20.8253(12) , c = 18.1645(10) , alpha = 90A degrees, beta = 91.929(1)A degrees, gamma = 90A degrees, Z = 4, V = 8950.8(9) (3). The dimeric structure of 1, featuring [Al-2(mu-OH)(2)] core has been studied with the density functional theory level (DFT) calculation and molecular orbital analyses.