caa a22 4500 475758838 CHVBK 20180406123544.0 cr unu---uuuuu 170329e20000601xx s 000 0 eng 10.1007/BF02494890 doi (NATIONALLICENCE)springer-10.1007/BF02494890 A study of alkyl radicals in the matrix of polycrystalline n -alkane irradiated at 77 K [Elektronische Daten] 2. Effect of intra- and intermolecular interactions on radical formation in n -heptane polycrystals [S. Allayarov, S. Konovalikhin] To reveal the reasons for the previously found absence of end radicals upon γ-radiolysis ofn-heptane polycrystals, we performed quantum-chemical calculations (SCF-MO, RHF, 6-31G* basis set) of then-heptane molecule and its four radicals. The energies of the crystal lattice were calculated by the atom-atom potential method. Comparison of the experimental and calculated data showed that the absence of the end radicals is not related to the intermolecular interaction in the crystals. The most probable reason for the selective radical formation upon radiolysis can be a transfer of the excitation energy within then-heptane molecule occurring before the radical formation. Kluwer Academic/Plenum Publishers, 2000 polycrystalline n -heptane nationallicence alkyl radicals nationallicence quantum-chemical calculations nationallicence atom-atom potentials nationallicence Allayarov S. Institute of Problems of Chemical Physics, Russian Academy of Sciences, 142432, Chernogolovka, Moscow Region, Russian Federation aut Konovalikhin S. Institute of Problems of Chemical Physics, Russian Academy of Sciences, 142432, Chernogolovka, Moscow Region, Russian Federation aut Russian Chemical Bulletin Kluwer Academic Publishers-Plenum Publishers 49/6(2000-06-01), 1032-1036 1066-5285 49:6<1032 2000 49 11172 https://doi.org/10.1007/BF02494890 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF02494890 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Allayarov S. Institute of Problems of Chemical Physics, Russian Academy of Sciences, 142432, Chernogolovka, Moscow Region, Russian Federation aut NATIONALLICENCE 700 1- Konovalikhin S. Institute of Problems of Chemical Physics, Russian Academy of Sciences, 142432, Chernogolovka, Moscow Region, Russian Federation aut NATIONALLICENCE 773 0- Russian Chemical Bulletin Kluwer Academic Publishers-Plenum Publishers 49/6(2000-06-01), 1032-1036 1066-5285 49:6<1032 2000 49 11172 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer