caa a22 4500 463239105 CHVBK 20180405153307.0 cr unu---uuuuu 170326e20070101xx s 000 0 eng 10.1007/s10947-007-0022-z doi (NATIONALLICENCE)springer-10.1007/s10947-007-0022-z Examination of stabilty of molecular agglomerates in molecular crystals [Elektronische Daten] [A. Maleev, B. Sedov, I. Zhitkov, V. Rau] We report an examination algorithm of stability of molecular aggregates based on the estimation of rigidity of intermolecular contacts in a crystal structure. The algorithm includes the intermolecular interaction energy calculation (in the atom-atom potential approximation) of a pair of molecules selected in the crystal structure. Further, the energy is minimized using a least-squares technique by varying the position and orientation of one of the molecules. The contact rigidity is quantitatively assessed by the minimized rms difference between the positions of the atoms in the original and optimized structures (Zorkii's criterion). Every rigid contact revealed in the structure determines finite or infinite stable agglomerates. The paper presents the results of testing the computer program based on this algorithm with a number of real crystal structures previously determined by single crystal X-ray diffraction, and also the examples of the most common stable molecular agglomerates found with the aid of the program. Springer Science+Business Media, Inc., 2007 intermolecular contacts nationallicence atom-atom potential method nationallicence molecular agglomerates nationallicence Maleev A. Vladimir State Pedagogical University, Vladimir aut Sedov B. Vladimir State Pedagogical University, Vladimir aut Zhitkov I. Vladimir State Pedagogical University, Vladimir aut Rau V. Vladimir State Pedagogical University, Vladimir aut Journal of Structural Chemistry Kluwer Academic Publishers-Consultants Bureau 48/1(2007-01-01), 150-154 0022-4766 48:1<150 2007 48 10947 https://doi.org/10.1007/s10947-007-0022-z text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10947-007-0022-z text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Maleev A. Vladimir State Pedagogical University, Vladimir aut NATIONALLICENCE 700 1- Sedov B. Vladimir State Pedagogical University, Vladimir aut NATIONALLICENCE 700 1- Zhitkov I. Vladimir State Pedagogical University, Vladimir aut NATIONALLICENCE 700 1- Rau V. Vladimir State Pedagogical University, Vladimir aut NATIONALLICENCE 773 0- Journal of Structural Chemistry Kluwer Academic Publishers-Consultants Bureau 48/1(2007-01-01), 150-154 0022-4766 48:1<150 2007 48 10947 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer