caa a22 4500 475762169 CHVBK 20180406123554.0 cr unu---uuuuu 170329e20001101xx s 000 0 eng 10.1007/BF02494914 doi (NATIONALLICENCE)springer-10.1007/BF02494914 A quantum-chemical approach to the analysis of intramolecular interactions using the fragment orbitals and MNDO method. Calculations for vinyl fluoride and vinyl iodide [Elektronische Daten] [V. Promyslov, P. Shorygin] A new quantum-chemical method for demarcation between the basic mechanisms of mutual influence of structural fragments in complex organic molecules (inductive effect, conjugation,etc.) and for assessment of their significance for particular physicochemical properties is proposed. The effects of different channels of intramolecular interaction on the molecular geometry and energy, charge distribution, and the molecular orbital structures and energies were considered taking vinyl halides as examples. In systems with an interfragment bond of high polarity, separation of the contribution of the inductive effect is to a great extent meaningless, while π-conjugation can be considered independently. The method allows a more valid interpretation of the results of quantum-chemical calculations in terms of theoretical organic chemistry. Kluwer Academic/Plenum Publishers, 2000 semiempirical quantum-chemical calculations nationallicence AMI, MNDO, and PM3 methods nationallicence fragment orbitals, conjugation, inductive effect, vinyl halides nationallicence Promyslov V. N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 47 Leninsky prosp., 117913, Moscow, Russian Federation aut Shorygin P. 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 49/11(2000-11-01), 1808-1814 1066-5285 49:11<1808 2000 49 11172 https://doi.org/10.1007/BF02494914 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF02494914 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Promyslov V. N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 47 Leninsky prosp., 117913, Moscow, Russian Federation aut NATIONALLICENCE 700 1- Shorygin P. 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 49/11(2000-11-01), 1808-1814 1066-5285 49:11<1808 2000 49 11172 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer