Application of the charge flipping algorithm to the ab initio structure determination of disordered ZnCl2(BzTz)(2) [BzTz = N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-2-aminobenzimidazole]

作者：Jose Melendez Juan; Luis Cumbrera Francisco; Luna Giles Francisco

来源：Structural Chemistry, 2010, 21(5): 1021-1025.

DOI：10.1007/s11224-010-9640-8

• Charge flipping
• Crystal structure
• X-ray diffraction
• 2-aminobenzimidazole complexes
• Chemical disorder

The charge flipping algorithm has been used in the structure determination of the complex ZnCl2(BzTz)(2) [BzTz = N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-2-aminobenzimidazole], which exhibits positional disorder in three of its atoms, from X-ray single diffractometry data. The results were compared to those obtained by direct methods. They show that charge flipping is effective even when positional disorder exists. In addition, the charge distribution around each atomic basin yielded by the calculation approaches more closely to the real one, since no hypotheses are performed about its shape.

• 出版日期2010-10