A methodological analysis for the assessment of non-covalent π interactions
A methodological analysis for the assessment of non-covalent π interactions
复制标题
DOI：
10.1016/j.cplett.2011.04.004
复制
发表时间：
2011-05-18
影响因子：
2.8
通讯作者：
Deya, Pere M.
中科院分区：
文献类型：
--
作者：
Quinonero, David;Estarellas, Carolina;Deya, Pere M.
进行高级从头计算以估计基于 pi 相互作用的系统的非共价相互作用，即离子-pi、pi-pi、孤对或 X-H ... pi 相互作用。获得准确的几何和能量值非常重要，因为这些相互作用存在于相关的生物和化学系统中。使用aug-cc-pVTZ和aug-cc-pVQZ基组通过RI-MP2、SCS-RI-MP2和CCSD(T)方法计算结合能。原则上，最准确的方法应该给出最精确的答案。然而，这项工作中获得的结果表明，为了实现对上述非共价相互作用的良好描述，并不严格需要使用最昂贵的计算方法。 (C) 2011 Elsevier B.V. 保留所有权利。
High-level ab initio calculations were carried out to estimate non-covalent interactions of systems based on pi interactions, namely, ion-pi, pi-pi, lone pair-or X-H ... pi interactions. It is important to obtain accurate geometric and energetic values since these interactions are present in relevant biological and chemical systems. The binding energies were calculated by means of the RI-MP2, SCS-RI-MP2 and CCSD( T) methods using the aug-cc-pVTZ and aug-cc-pVQZ basis sets. In principle, the most accurate methodology should give the most precise answer. However, the results obtained in this work indicate that the use of the most expensive computational method is not strictly necessary to achieve a good description of the above-mentioned non-covalent interactions. (C) 2011 Elsevier B.V. All rights reserved.