Covalent bond orders revisited: the open-shell case

2008 ◽  
Vol 10 (33) ◽  
pp. 5144 ◽  
Author(s):  
Diego R. Alcoba ◽  
Roberto C. Bochicchio ◽  
Luis Lain ◽  
Alicia Torre
Keyword(s):  
Covalent Bond ◽  
Open Shell ◽  
Bond Orders

SCI: a robust and reliable density-based descriptor to determine multiple covalent bond orders

2018 ◽  
Vol 24 (8) ◽  
Author(s):  
Ying Huang ◽  
Lianghong Liu ◽  
Chunying Rong ◽  
Tian Lu ◽  
Paul W. Ayers ◽  
...  
Keyword(s):  
Covalent Bond ◽  
Bond Orders

Crystal Orbital Bond Index: Covalent Bond Orders in Solids

2021 ◽  
Vol 125 (14) ◽  
pp. 7959-7970
Author(s):  
Peter C. Müller ◽  
Christina Ertural ◽  
Jan Hempelmann ◽  
Richard Dronskowski
Keyword(s):  
Covalent Bond ◽  
Bond Orders ◽  
Bond Index ◽  
Crystal Orbital

scholarly journals Bond orders for intermolecular interactions in crystals: charge transfer, ionicity and the effect on intramolecular bonds

IUCrJ ◽  
2018 ◽  
Vol 5 (5) ◽  
pp. 635-646 ◽  
Author(s):  
Khidhir Alhameedi ◽  
Amir Karton ◽  
Dylan Jayatilaka ◽  
Sajesh P. Thomas
Keyword(s):  
Charge Transfer ◽  
Intermolecular Interactions ◽  
Covalent Bond ◽  
Halogen Bonding ◽  
Close Packing ◽  
Bond Orders ◽  
Binding Motifs ◽  
Bond Indices ◽  
Interaction Regions

The question of whether intermolecular interactions in crystals originate from localized atom...atom interactions or as a result of holistic molecule...molecule close packing is a matter of continuing debate. In this context, the newly introduced Roby–Gould bond indices are reported for intermolecular `σ-hole' interactions, such as halogen bonding and chalcogen bonding, and compared with those for hydrogen bonds. A series of 97 crystal systems exhibiting these interaction motifs obtained from the Cambridge Structural Database (CSD) has been analysed. In contrast with conventional bond-order estimations, the new method separately estimates the ionic and covalent bond indices for atom...atom and molecule...molecule bond orders, which shed light on the nature of these interactions. A consistent trend in charge transfer from halogen/chalcogen bond-acceptor to bond-donor groups has been found in these intermolecular interaction regionsviaHirshfeld atomic partitioning of the electron populations. These results, along with the `conservation of bond orders' tested in the interaction regions, establish the significant role of localized atom...atom interactions in the formation of these intermolecular binding motifs.

Determination of covalent bond orders and atomic valence indices using topological features of the experimental electron density

2007 ◽  
Vol 63 (1) ◽  
pp. 142-150 ◽  
Author(s):  
Vladimir G. Tsirelson ◽  
Ekaterina V. Bartashevich ◽  
Adam I. Stash ◽  
Vladimir A. Potemkin
Keyword(s):  
Electron Density ◽  
Reasonable Agreement ◽  
Covalent Bond ◽  
Bond Orders ◽  
Orbital Theory ◽  
Topological Features ◽  
Experimental Electron Density ◽  
Atomic Valence

We present an approach for the determination of covalent bond orders from the experimental electron density and its derivatives at the bond critical points. An application of this method to a series of organic compounds has shown that it provides a bonding quantification that is in reasonable agreement with that obtained by orbital theory. The `experimental' atomic valence indices are also defined and their significance for the characterization of chemical problems is discussed.

Description of covalent bond orders using the charge density topology

2003 ◽  
Vol 16 (2) ◽  
pp. 133-141 ◽  
Author(s):  
Siân T. Howard ◽  
Olivier Lamarche
Keyword(s):  
Charge Density ◽  
Covalent Bond ◽  
Bond Orders ◽  
Density Topology

Are orbital-resolved shared-electron distribution indices and Cioslowski covalent bond orders useful for molecules?

2015 ◽  
Vol 113 (13-14) ◽  
pp. 1682-1689 ◽  
Author(s):  
David L. Cooper ◽  
Robert Ponec ◽  
Miroslav Kohout
Keyword(s):  
Electron Distribution ◽  
Covalent Bond ◽  
Bond Orders
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