Electronegativity of atoms of ring-containing molecules—NMR spectroscopy data correlations: a description within the framework of topological index approach
A method is proposed for taking into account peculiarities of the topology of ringcontaining organic molecules. The use of this method in combination with the previously developed procedure for calculations of the electronegativities of atoms in organic molecules makes it possible to develop a model for calculating theJ13C−H spin-spin coupling constant. The approach was evalauted with two sets of reported data. The method can be used for rapid assessment of fundamental characteristics of ring-containing organic compounds (including aromatic compounds) in solving a wide range of computer chemistry problems. The method and mathematical model are implemented as a module of the EDIP (Electrostatic Description of Index-Property Problem) program developed for solving various problems of organic computer chemistry within the framework of a topological index approach using electrostatic models.
Key wordscomputer chemistry topological index electronegativity NMR spin-spin coupling constantJ13C−H structure-property correlations EDIP program
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