Chemical bonding in crystals: new directions (Comunicazione a convegno)

  • Chemical bonding in crystals: new directions (Comunicazione a convegno) (literal)
  • 2006-01-01T00:00:00+01:00 (literal)
Alternative label
  • Gatti Carlo (2006)
    Chemical bonding in crystals: new directions
    in Sagamore XV Conference, Bosworth Hall Hotel, Warwicksh, 13-18 agosto 2006
  • Gatti Carlo (literal)
  • Sagamore XV, book of abstract, page 48 Conferenza orale 35' (literal)
  • 35’ invited lecture (literal)
  • Studies of chemical bonding in crystals have experienced a true blossoming over the past decade, with the direct space analysis of chemical bond having been established as a mature and insightful investigative approach (Koritsanszky&Coppens 2001, Gatti 2005). Several interpretive topological tools have been proposed, often complementing each other, when properly applied and combined. Thanks to its intimate link with the electron density observable, the Quantum Theory of Atoms in Molecules (QTAIM) has indisputably been adopted as the primary theory to discuss bonding in crystals by the X-ray community. Conversely, due its unique ability to yield easily understandable, chemically informative patterns of multi-centre bonding, the solid state chemists have embraced the Electron Localization Function (ELF) as their elective tool of bonding analysis. In spite of their evident success, both investigative tools keep raising debated chemical and physical questions, and have their own limits, whose clear perception is becoming progressively recognized. A number of key cases will be discussed in this talk, along with the enhanced insight that would or has become available using new emerging interpretive tools such as the generalized bond order and valence analysis, the local, integral and double integral source function analysis and the interacting quantum atom energy components approach.. (literal)
  • CNR-ISTM, via Golgi 19, 20133 Milano (literal)
  • Chemical bonding in crystals: new directions (literal)
  • allegato (literal)
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