Applying group functions to description of ionic liquids

Publication date: 15 September 2017 Source:Computational and Theoretical Chemistry, Volume 1116 Author(s): Ilya V. Popov, Andrei L. Tchougréeff Concept of group functions (GF) in quantum chemistry explicates chemical idea of ‘chromophores’ – fragments of molecules responsible for their physical properties and chemical reactivity. This concept permits to construct quantum chemical methods which provide correct qualitative and quantitative results for complex systems being unpretentious in computer resources. This is achieved by basing the form of the trial electronic wave function on adequate ’chromophores’ present in the system under study. If it can be said so, substantial percentage of needs in computational resources are switch on the researcher’s mind which should be able to realize what parts of the molecule are adequate ’chromophores’ at given conditions by this giving a chance to a “new concept of semi-empirism”. In our previous studies group functions were applied to transition metal complexes of 3d-elements (effective Hamiltonian crystal field – EHCF) and to organic molecules with single and isolated multiple bonds (antisymmetrized product of strictly localized geminals – APSLG). It was shown that these methods can be successfully applied for theoretical study of complex systems which represent considerable difficulties for standard quantum chemistry methods. For organic molecules deductive molecular mechanics which represents a simplifie...

Source: Computational and Theoretical Chemistry - August 9, 2017 Category: Chemistry Source Type: research