Evaluation of the molecular polarizability using the IPPP-CLOPPA-IND-O/S method. Application to molecules of biological interest
Evaluation of the molecular polarizability using the IPPP-CLOPPA-IND-O/S method. Application to molecules of biological interest
复制标题
DOI：
10.1021/jp711620m
复制
发表时间：
2008-07-31
影响因子：
2.9
通讯作者：
Bernik, Delia
中科院分区：
文献类型：
--
作者：
Botek, Edith;Giribet, Claudia;Bernik, Delia
引入IPPP-CLOPPA-INDO/S方法来研究大分子中的静态分子极化率。作为应用示例，我们估计了存在或不存在水分子的磷脂化合物的极化率。采用IPPP技术分别计算极性头和烃链的极化率，分析将这两个预测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了复杂分子不同片段的 INDO/S 偶极矩，以评估系统中的电荷转移。
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.