Gómez-Hortigüela Luis, Corà Furio, Catlow C Richard A, Pérez-Pariente Joaquín
Instituto de Catálisis y Petroleoquímica, C/ Marie Curie 2, 28049 Cantoblanco, Madrid, Spain.
Phys Chem Chem Phys. 2006 Jan 28;8(4):486-93. doi: 10.1039/b511804b. Epub 2005 Nov 10.
Molecular mechanics computational methods have been employed to study the structure directing effect of S-(-)-1-benzyl-2-pyrrolidiniummethanol molecules towards microporous aluminophosphate materials with the AFI structure. These chiral molecules form dimers inside the one-dimensional AFI channel, which are the active structure-directing agents in the synthesis. Four different conformers of the S-(-)-1-benzyl-2-pyrrolidiniummethanol molecule are in principle available; of these, the S,S-trans shows a marked stability in dimeric form. Self-assembly between adjacent dimers generates a helicoidal, and hence chiral arrangement of the organic molecules, which extends with the same direction of rotation through the whole solid, and may thus be employed to introduce chirality in the microporous material.
分子力学计算方法已被用于研究S-(-)-1-苄基-2-吡咯烷甲醇分子对具有AFI结构的微孔磷酸铝材料的结构导向作用。这些手性分子在一维AFI通道内形成二聚体，它们是合成过程中的活性结构导向剂。S-(-)-1-苄基-2-吡咯烷甲醇分子原则上有四种不同的构象；其中，S,S-反式在二聚体形式下表现出显著的稳定性。相邻二聚体之间的自组装产生了有机分子的螺旋状排列，从而具有手性，这种排列以相同的旋转方向贯穿整个固体，因此可用于在微孔材料中引入手性。
