Get access

Density-functional-theory study of α-cyclodextrin inclusion complexes

Authors

  • Hilda Santillán-Vargas,

    1. Departamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, San Rafael Atlixco 186, Col. Vicentina. Iztapalapa. C. P. 09340, México, D.F. México
    Search for more papers by this author
  • José-Zeferino Ramírez,

    1. Departament of Investigación en Polímeros y Materiales, División de Ingeniería, Universidad de Sonora. Blvd. Luis Encinas y Rosales S/N, Col. Centro, C. P.83000, Hermosillo, Sonora, México
    Search for more papers by this author
  • Jorge Garza,

    1. Departamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, San Rafael Atlixco 186, Col. Vicentina. Iztapalapa. C. P. 09340, México, D.F. México
    Search for more papers by this author
  • Rubicelia Vargas

    Corresponding author
    1. Departamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, San Rafael Atlixco 186, Col. Vicentina. Iztapalapa. C. P. 09340, México, D.F. México
    • Departamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, San Rafael Atlixco 186, Col. Vicentina. Iztapalapa. C. P. 09340, México, D.F. México
    Search for more papers by this author

Abstract

We apply the density functional theory on the description of the α-cyclodextrin (α-CD) and the analysis of the molecular electrostatic potential (MEP) for complexes of this system with Na+, F, COmath image, and N,N-dimethyl formamide, as substrates. Four exchange-correlation functionals were considered: one of the local density approximation, two of the generalized gradient approximation (BLYP and PBE), and one of the hybrid family. These exchange-correlation functionals were coupled with the DZVP/A1, DZVP, and TZVP basis set functions. All complexes were fully optimized by all methods. The experimental molecular structure of the α-CD compares better with that described by the PBE exchange-correlation functional. The MEP analysis shows that the electrostatic is quite relevant on the intermolecular interaction for the α-CD complexes in gas phase. Some of our results are in disagreement with those published previously with the PM3 semiempirical method and the B3LYP//PM3 method. © 2012 Wiley Periodicals, Inc.

Get access to the full text of this article

Ancillary