Oliveira Boaz G, Araújo Regiane C M U, Carvalho Antônio B, Ramos Mozart N
Departamento de Química, Universidade Federal da Paraíba, 58036-300, João Pessoa, PB, Brazil.
J Mol Model. 2009 Apr;15(4):421-32. doi: 10.1007/s00894-008-0422-9. Epub 2008 Dec 13.
We presents a chemometrical study of the intermolecular properties of the C(2)H(4)O...HX and C(2)H(5)N... HX hydrogen-bonded complexes with X = F, CN, NC, and CCH. Through the MP2 perturbation theory and B3LYP hybrid functional, as well as modifications on 6-31ijGk basis sets with i = triple-zeta, j = diffuse and k = polarization functions, systematic tendencies in the R((n...HX)) hydrogen bond distances and upsilon((n...HX)) stretch frequencies were determined by the hierarchical cluster analysis, two level factorial designs and principal component analysis. Based on well-fitted math models, not only because polarization functions provide a great variance on statistical analysis, but this basis set reproduces more efficiently the available experimental results. Moreover, independent of whether the quality on basis set is increased, the effects yielded by both DFT and MP2 were not considered important in the statistical analysis.
我们展示了对X = F、CN、NC和CCH的C(2)H(4)O...HX和C(2)H(5)N...HX氢键复合物分子间性质的化学计量学研究。通过MP2微扰理论和B3LYP杂化泛函，以及对i = 三重ζ、j = 弥散和k = 极化函数的6 - 31ijGk基组进行修改，通过层次聚类分析、二级因子设计和主成分分析确定了R((n...HX))氢键距离和υ((n...HX))伸缩频率的系统趋势。基于拟合良好的数学模型，不仅因为极化函数在统计分析中提供了很大的方差，而且这个基组能更有效地再现现有的实验结果。此外，无论基组质量是否提高，在统计分析中DFT和MP2产生的影响都不被认为是重要的。
