Evidence of a long C-C attractive interaction in cerussite mineral : QTAIM and ELF analyses

Cerussite, an orthorhombic lead carbonate mineral, has a structure and physical properties that cannot be understood merely in terms of ionic anion-cation interactions. The nature of the chemical bonding in cerussite is analyzed by means of the quantum theory of atoms in molecules (QTAIM) and the an...

Full description

Bibliographic Details
Published in:Journal of molecular modeling, Vol. 20, No. 9 (2014), p. 2425
Main Author: Vidal, Isaac (Author)
Other Involved Persons: Navas, Antonio Sánchez
Format: electronic Article
Language:English
ISSN:0948-5023
Item Description:Date Completed 20.04.2015
Date Revised 13.11.2018
published: Print-Electronic
Citation Status PubMed-not-MEDLINE
Copyright: From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
Physical Description:Online-Ressource
DOI:10.1007/s00894-014-2425-z
Subjects:
QR Code: Show QR Code
Description:
  • Cerussite, an orthorhombic lead carbonate mineral, has a structure and physical properties that cannot be understood merely in terms of ionic anion-cation interactions. The nature of the chemical bonding in cerussite is analyzed by means of the quantum theory of atoms in molecules (QTAIM) and the analysis of the electron localization function (ELF). A long C-C attractive interaction (3.077 Å) along the c axis of the cerussite structure is evidenced by the presence of bond critical points between the C atoms of the CO(3)(2-) molecular groups. It is proposed that the Pb-O interactions, which are mostly ionic in nature, disturb the structure of the CO(3)(2-) molecular groups and promote their interaction along the c axis. The importance of this long-range interaction in the high-pressure crystal chemistry of carbonate minerals and in the explanation of some crystal growth features observed for orthorhombic carbonates is also discussed in this work