caa a22 4500 475760409 CHVBK 20180406123549.0 cr unu---uuuuu 170329e20000301xx s 000 0 eng 10.1007/BF02494774 doi (NATIONALLICENCE)springer-10.1007/BF02494774 Electron density distribution in the crystal of the Meisenheimer complex of potassium 3-methyl-5′, 7′-dinitro-5′, 8′-dihydrospiro(1,3-oxazolidine-2,8′-quinolinide) based on X-ray diffraction data at 153 K [Elektronische Daten] [O. Borbulevych, M. Antipin, O. Shishkin, V. Knyzev] The electron density distribution in the crystal of the Meisenheimer complex of potassium 3-methyl-5′, 7′-dinitro-5′, 8′-dihydrospiro(1,3-oxazolidine-2,8′- quinolinide) (1) was studied based on the data of precision X-ray diffraction study. The experimental data were compared with the results of quantum-mechanical calculations. The electron density distributions in the regions of the nitro groups are substantially different in spite of the similarity in the geometric parameters of these groups. In addition, there is a discrepancy between the exprimental and theoretical data on this distribution. The effect of the cation on the electronic strucure of the anion in the crystalline phase is the most probable cause of the differences observed. To reveal this effect.ab initio calculations of different anion1-K+ systems were performed and a topological analysis of the electron density distributions was carried out. Depending on the mode of coordination of the cation to the anion, the former determines the contribution of alternative resonance forms to the structure of the anion. Kluwer Academic/Plenum Publishers, 2000 potassium 3-methyl-5′, 7′-dinitro-5′, 8′-dihydrospiro(1,3-oxazolidine-2,8′-quinolinide) nationallicence Meisenheimer complexes nationallicence molecular structure nationallicence ab initio calculation nationallicence electron density distribution nationallicence X-ray diffraction study nationallicence Bader's theory nationallicence resonance forms nationallicence Borbulevych O. A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, 28 ul. Vavilova, 117813, Moscow, Russian Federation aut Antipin M. A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, 28 ul. Vavilova, 117813, Moscow, Russian Federation aut Shishkin O. Scientific Research Department of Alkali Halide Crystals, STC "Institute for Single Crystals”, National Academy of Sciences of the Ukraine, 60 prosp. Lenina, 310001, Kharkov, Ukraine aut Knyzev V. Department of Organic Chemistry, K. A. Timiryazev Moscow Agricultural Academy, 49 ul. Timiyazevskaya, 127550, Moscow, Russian Federation aut Russian Chemical Bulletin Kluwer Academic Publishers-Plenum Publishers 49/3(2000-03-01), 452-459 1066-5285 49:3<452 2000 49 11172 https://doi.org/10.1007/BF02494774 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF02494774 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Borbulevych O. A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, 28 ul. Vavilova, 117813, Moscow, Russian Federation aut NATIONALLICENCE 700 1- Antipin M. A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, 28 ul. Vavilova, 117813, Moscow, Russian Federation aut NATIONALLICENCE 700 1- Shishkin O. Scientific Research Department of Alkali Halide Crystals, STC "Institute for Single Crystals”, National Academy of Sciences of the Ukraine, 60 prosp. Lenina, 310001, Kharkov, Ukraine aut NATIONALLICENCE 700 1- Knyzev V. Department of Organic Chemistry, K. A. Timiryazev Moscow Agricultural Academy, 49 ul. Timiyazevskaya, 127550, Moscow, Russian Federation aut NATIONALLICENCE 773 0- Russian Chemical Bulletin Kluwer Academic Publishers-Plenum Publishers 49/3(2000-03-01), 452-459 1066-5285 49:3<452 2000 49 11172 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer