Authors: Xidu Nie Yizeng Liang Hualin Xie Liang Fu Huisheng Huang
Publish Date: 2012/07/14
Volume: 27, Issue: 4, Pages: 679-683
Abstract
The molecular geometry electronic structure thermochemistry and infrared spectra of MgCHZ3ClO42 and MgCHZ3NO32 were comparatively studied using the HeydScuseriaErnzerhof HSE screened hybrid density functional with 6–31G basis set The experimental results show that the complexes have sixcoordinated octahedron feature and the metalligand interactions are predominantly ionic in nature The calculated heats of formation predict that MgCHZ3NO32 is more stable than MgCHZ3ClO42 Detailed NBO analyses indicate that the ligandanion interaction plays an important role in the stability for these two energetic complexes Moreover the stretching vibration frequencies of NH bonds shift to lower wave number compared to the free CHZ ligand which are caused by the delocalizations from NH bond orbital to lonepair electron antibond orbital of magnesium
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