The structures of 5 7'-(iminomethyl)-bis-8-hydroxyquinoline(5 7'-iminomethylq(2)) and its metalorganic complexes M (5,7'-iminomethylq(2))(2) ( M = Zn, Mg, Be) were optimized at B3LYP/6-31G level. The absorption spectra based on the above structure were obtained by the time-dependent density functional theory TD-B3LYP with the 6-31G basis set. At the same time, dihydrogen bond in 5,7'-iminomethylq(2) and M (5,7'-iminomethylq(2))(2) were studied with NBO and AIM analysis. The calculated results of absorption spectrum for 5 7'-iminomethylq(2) has good agreement with the experimental data. All complexes are excellent electrontransporting materials, absorption spectrum wave bands of which can be tuned little by different metals on the ligand of 5,7'-(iminomethyl)-bis-8-hydroxyquinoline anion. The absorption of M(5 7'-iminomethylq(2))(2) have a substance red shift compared with that of 5 7'-iminomethylq(2). There are also hydrogen bonds in the molecules, which make the molecules more stable.

Theory Studies of 5,7 '-(Iminomethyl)-bis-8-hydroxyquinoline and Its Metal-Organic Complexes Via Dft, Nbo and Aim

The insertion reaction mechanisms of siglet and striglet CCl2 with CH3CHO have been studied by using the DFT, NBO, CCSD(T) and AIM method. The geometries of reactions, transition state and products were completely optimized by B3LYP/6–31G(d). All the energy of the species was obtained at the CCSD(T)/6–31G(d,p) level. The calculated results indicated that all the major pathways of the reaction were obtained on the singlet potential energy surface. The singlet CCl2 can not only insert the Cα—H (reaction I) but also can react with Cβ—H (reaction II). There are three main existing pathways and the products are P1 (CH3COHCCl2), P2 (CH2COHCHCl2) and P4[CHCl2CHCHOH] respectively. Reaction II happens more easily according to the energy changes and the barrier in rate-controlling step. In addition, the important geometries in domain pathways have been studied by AIM theory. And also, the energy changes of H in the inserted C—H bond have been investigated.

Quantum chemical and topological study on the insertion reaction of dichlorcarbene with acetaldehyde

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Quantum chemical and topological study on the insertion reaction of dichlorcarbene with acetaldehyde