title: Parameters for the RM1 Quantum Chemical Calculation of Complexes of the Trications of Thulium, Ytterbium and Lutetium.
abstract: The RM1 quantum chemical model for the calculation of complexes of Tm(III), Yb(III) and Lu(III) is advanced. Subsequently, we tested the models by fully optimizing the geometries of 126 complexes. We then compared the optimized structures with known crystallographic ones from the Cambridge Structural Database. Results indicate that, for thulium complexes, the accuracy in terms of the distances between the lanthanide ion and its directly coordinated atoms is about 2%. Corresponding results for ytterbium and lutetium are both 3%, levels of accuracy useful for the design of lanthanide complexes, targeting their countless applications.
authors.affiliation: Pople Computational Chemistry Laboratory, Departamento de Química, Universidade Federal de Sergipe, São Cristóvão, SE, Brazil.
authors.forename: Manoel A M
authors.initials: MA
authors.lastname: Filho
authors.affiliation: Pople Computational Chemistry Laboratory, Departamento de Química, Universidade Federal de Sergipe, São Cristóvão, SE, Brazil.|Departamento de Química Fundamental, Universidade Federal de Pernambuco, Recife, PE, Brazil.
authors.forename: José Diogo L
authors.initials: JD
authors.lastname: Dutra
authors.affiliation: Departamento de Química, CCEN, Universidade Federal da Paraíba, João Pessoa, PB, Brazil.
authors.forename: Gerd B
authors.initials: GB
authors.lastname: Rocha
authors.affiliation: Departamento de Química Fundamental, Universidade Federal de Pernambuco, Recife, PE, Brazil.
authors.forename: Alfredo M
authors.initials: AM
authors.lastname: Simas
authors.affiliation: Pople Computational Chemistry Laboratory, Departamento de Química, Universidade Federal de Sergipe, São Cristóvão, SE, Brazil.
authors.forename: Ricardo O
authors.identifier: 0000-0002-3603-3184
authors.initials: RO
authors.lastname: Freire
mesh_terms: D008187:Lutetium / Q000737:chemistry*; D008956:Models, Chemical; D011789:Quantum Theory; D013932:Thulium / Q000737:chemistry*; D015018:Ytterbium / Q000737:chemistry*
chemical_list: D008187:Lutetium; D013932:Thulium; D015018:Ytterbium