Validation of semiempirical PM6 method for the prediction of molecular properties of polycyclic aromatic hydrocarbons and fullerenes
Validation of semiempirical PM6 method for the prediction of molecular properties of polycyclic aromatic hydrocarbons and fullerenes
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DOI：
10.1016/j.cplett.2008.05.028
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发表时间：
2008-07-20
影响因子：
2.8
通讯作者：
Minniti, Zelica
中科院分区：
文献类型：
--
作者：
Alparone, Andrea;Librando, Vito;Minniti, Zelica
电子极化率（alpha）是一种通过分子间相互作用参与环境机制的性质。本文用半经验PM 6方法测定了40种多环芳烃和一些富勒烯的α值。PM 6的计算结果比AM 1和PM 3的结果有上级的提高，某些富勒烯和多环芳烃的α值与实验值的重现性在6%以内，某些寡并苯的α值与CCSD/Sadlej-pVTZ的高度相关性在2-7 a以内.联合（百分之二）。目前的研究结果表明，PM 6方法可能是适合于预测的电子极化率相当大的多环芳烃，富勒烯和纳米管的从头计算是不切实际的。(C)2008 Elsevier B. V.保留所有权利。
Electronic polarizability (alpha) is a property involved in environmental mechanisms through intermolecular interactions. Recent semiempirical PM6 method has been employed to determine alpha values of a series of 40 polycyclic aromatic hydrocarbons (PAHs) and of some fullerenes. PM6 results are superior to those obtained with AM1 and PM3 levels, reproducing experimental alpha values of some fullerenes and PAHs within 6%, and high-level correlated CCSD/Sadlej-pVTZ alpha values of some oligoacenes within 2-7 a. u. (2%). Present results suggest that PM6 method may be suitable for predicting electronic polarizabilities of sizable PAHs, fullerenes and nanotubes for which ab initio calculations are impracticable so far. (C) 2008 Elsevier B.V. All rights reserved.