Botek Edith, Giribet Claudia, Ruiz de Azúa Martín, Martín Negri Ricardo, Bernik Delia
Laboratoire de Chimie Théorique Appliquée, Facultés Universitaires Notre-Dame de la Paix, rue de Bruxelles, 61, B-5000 Namur, Belgium.
J Phys Chem A. 2008 Jul 31;112(30):6992-8. doi: 10.1021/jp711620m. Epub 2008 Jul 2.
The IPPP-CLOPPA-INDO/S method is introduced to investigate the static molecular polarizability in macromolecules. As an example of application, the polarizability of phospholipidic compounds, with and without the presence of water molecules has been estimated. The IPPP technique was employed to calculate the polarizability of the polar head and the hydrocarbon chains separately to analyze the feasibility of evaluating the total polarizability of the molecule by addition of these two projected results. INDO/S dipole moments of different fragments of the complex molecule were obtained by means of localized molecular orbitals in order to evaluate the charge transfer in the system.
引入IPPP-CLOPPA-INDO/S方法来研究大分子中的静态分子极化率。作为应用实例，估算了存在和不存在水分子时磷脂化合物的极化率。采用IPPP技术分别计算极性头部和烃链的极化率，以分析通过将这两个投影结果相加来评估分子总极化率的可行性。通过定域分子轨道获得复合分子不同片段的INDO/S偶极矩，以便评估体系中的电荷转移。
