A chemometrical study of intermolecular properties of hydrogen-bonded complexes formed by C2H4O...HX and C2H5N...HX with X = F, CN, NC, and CCH.
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.
Oliveira
Boaz G
BG
Departamento de Química, Universidade Federal da Paraíba, 58036-300, João Pessoa, PB, Brazil. boazgaldino@gmail.com
Araújo
Regiane C M U
RC
Carvalho
Antônio B
AB
Ramos
Mozart N
MN
D000096:Acetone / Q000737:chemistry*; D000097:Acetonitriles / Q000737:chemistry*; D006860:Hydrogen Bonding; D008956:Models, Chemical
D000097:Acetonitriles; D000096:Acetone