title: Theoretical investigation of the interaction of glycerol with aluminum and magnesium phthalocyanines.
abstract: Glycerol is a byproduct produced in great quantity by biodiesel industries in transesterification reactions. Finding new applications for glycerol is a current concern of many research groups around the world. This work focuses on a theoretical investigation, at the B3LYP/6-31G* level of theory, into the possibility of using aluminum phthalocyanine (AlPc) and magnesium phthalocyanine (MgPc) in the modelling of catalysts to convert glycerol into alcohol, which has wider industrial applicability. According to our calculations there are strong interactions between the O-terminus of glycerol and the central metal atom of AlPc and MgPc. By applying the Fukui function, HSAB theory and analysis of the frontier molecular orbital, it was possible to explain the way in which glycerol interacts with AlPc and MgPc. As a result of these interactions, there is a considerable change in both electronic and geometric parameters of glycerol, which can be used in designing new strategies to convert glycerol into alcohol.
authors.affiliation: Unidade Universitária de Ciências Exatas e Tecnológicas, Universidade Estadual de Goiás, P.O. Box 459, 75001-970, Anápolis, GO, Brazil.
authors.forename: V H C
authors.initials: VH
authors.lastname: Silva
authors.forename: L T F M
authors.initials: LT
authors.lastname: Camargo
authors.forename: H B
authors.initials: HB
authors.lastname: Napolitano
authors.forename: C N
authors.initials: CN
authors.lastname: Pérez
authors.forename: A J
authors.initials: AJ
authors.lastname: Camargo
mesh_terms: D005990:Glycerol / Q000737:chemistry*; D006244:Hardness; D007211:Indoles / Q000737:chemistry*; D008274:Magnesium / Q000737:chemistry*; D008968:Molecular Conformation; D009942:Organometallic Compounds / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D007211:Indoles; D009942:Organometallic Compounds; C060570:aluminum phthalocyanine; D008274:Magnesium; D005990:Glycerol