Structure of organic molecules in the crystals: Modelling using the electrostatic potentialстатья
Статья опубликована в высокорейтинговом журнале
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из перечня ВАК
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация:Studies on the modelling of the influence of the crystal packing on the electronic and spatial structures of organic molecules in molecular crystals based on inclusion of the external potential created by the crystal environment into the Hamiltonian of a separate molecule are considered. Various methods for representing the charge distribution in the molecule as atomic point charges and atomic multipoles are compared, the necessity of empirical correction of the molecular electrostatic potential obtained in the Hartree-Fock and semiempirical calculations is substantiated. Various procedures for Hamiltonian modification are analysed. The applicability limits of this approach in the modelling of specific intermolecular interactions (hydrogen bonds) are discussed. Examples of the use of electrostatic potential for calculations of packing energy, modelling of molecular conformations in crystals and electronic excitations, are presented. The results of calculations of the molecular electronic structures in the crystals are important for systematisation of crystal structures, in particular, for a comparison of the structures of polymorphic modifications.