title: QSPR Study of Valproic Acid and Its Functionalized Derivatives.
abstract: This work establishes a Quantitative Structure-Property Relationships (QSPR) based analysis with the aim of interpreting both the structural and electronic properties of the polar region of valproic acid and its derivatives, in terms of stabilizing intramolecular interactions related to the involved substituents. We consider ten different calculated properties as dependent variables for the QSPR models: the bond lengths C8 O9 , C8 X10 , and the percentage of s-character of the natural hybrids forming the bonding σ orbitals of the O9 C8 X10 region. The representative descriptors are the charges transferred during donor/acceptor interactions around this function calculated at the B3LYP/6-311++G**(6d,10f) level of theory, and/or hybrid descriptors derived therefrom. The models so established result simple, predictive, and have a quite direct physical meaning.
authors.affiliation: INIFTA, Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas (CCT La Plata-CONICET), Diag. 113 y 64, C.C. 16, Sucursal 4, 1900 La Plata, Argentina tel.: (+54)(221)425-7430/(+54)(221)425-7291; fax: (+54) 221 425 4642. ncomelli75@gmail.com.
authors.forename: Nieves C
authors.initials: NC
authors.lastname: Comelli
authors.affiliation: INIFTA, Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas (CCT La Plata-CONICET), Diag. 113 y 64, C.C. 16, Sucursal 4, 1900 La Plata, Argentina tel.: (+54)(221)425-7430/(+54)(221)425-7291; fax: (+54) 221 425 4642.
authors.forename: Pablo R
authors.initials: PR
authors.lastname: Duchowicz
authors.affiliation: Facultad de Ingeniería, Universidad de la Cuenca del Plata, Lavalle 50, 3400 Corrientes, Argentina.
authors.forename: Rosana M
authors.initials: RM
authors.lastname: Lobayan
authors.affiliation: CEQUINOR, Centro de Química Inorgánica, Universidad Nacional de la Plata, CC 962, 1900 La Plata, Argentina.
authors.forename: Alicia H
authors.initials: AH
authors.lastname: Jubert
authors.affiliation: INIFTA, Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas (CCT La Plata-CONICET), Diag. 113 y 64, C.C. 16, Sucursal 4, 1900 La Plata, Argentina tel.: (+54)(221)425-7430/(+54)(221)425-7291; fax: (+54) 221 425 4642.
authors.forename: Eduardo A
authors.initials: EA
authors.lastname: Castro
keywords: Atoms in Molecules Theory; Molecular Descriptors; Pauling’s Resonance Theory; QSPR Theory; Valproic Acid