caa a22 4500 475760301 CHVBK 20180406123549.0 cr unu---uuuuu 170329e20000301xx s 000 0 eng 10.1007/BF02494766 doi (NATIONALLICENCE)springer-10.1007/BF02494766 Electronegativity of atoms of ring-containing molecules—NMR spectroscopy data correlations: a description within the framework of topological index approach [Elektronische Daten] [M. Trofimov, E. Smolenskii] 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 theJ 13C−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. Kluwer Academic/Plenum Publsihers, 2000 computer chemistry nationallicence topological index nationallicence electronegativity nationallicence NMR nationallicence spin-spin coupling constant J 13C−H nationallicence structure-property correlations nationallicence EDIP program nationallicence Trofimov M. N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 47 Leninsky prosp, 117913, Moscow, Russian Federation aut Smolenskii E. N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 47 Leninsky prosp, 117913, Moscow, Russian Federation aut Russian Chemical Bulletin Kluwer Academic Publishers-Plenum Publishers 49/3(2000-03-01), 402-407 1066-5285 49:3<402 2000 49 11172 https://doi.org/10.1007/BF02494766 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF02494766 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Trofimov M. N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 47 Leninsky prosp, 117913, Moscow, Russian Federation aut NATIONALLICENCE 700 1- Smolenskii E. N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 47 Leninsky prosp, 117913, Moscow, Russian Federation aut NATIONALLICENCE 773 0- Russian Chemical Bulletin Kluwer Academic Publishers-Plenum Publishers 49/3(2000-03-01), 402-407 1066-5285 49:3<402 2000 49 11172 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer