Guidoni Leonardo, Gontrani Lorenzo, Bencivenni Luigi, Sadun Claudia, Ballirano Paolo
Dipartimento di Fisica, Sapienza Università di Roma, P. le A. Moro 5, I-00185 Roma, Italy.
J Phys Chem A. 2009 Jan 8;113(1):353-9. doi: 10.1021/jp809076t.
First principle calculations of periodic crystal structure were successfully combined with powder X-ray diffraction measures to determine the structure of orotaldehyde monohydrate. This approach was particularly helpful to overcome the inadequacy of powder X-ray diffraction to reliably locate the hydrogen atoms of the intermolecular bond network of the crystal molecules. Density functional calculations were accomplished for the free molecule and its cyclic dimers showing that the most stable centrosymmetric dimer is the building block of the molecular crystal.
周期性晶体结构的第一性原理计算成功地与粉末X射线衍射测量相结合，以确定乳清醛一水合物的结构。这种方法对于克服粉末X射线衍射在可靠定位晶体分子分子间键网络中的氢原子方面的不足特别有帮助。对游离分子及其环状二聚体进行了密度泛函计算，结果表明最稳定的中心对称二聚体是分子晶体的结构单元。
