FOROUTANNEJAD, Cina, Shant SHAHBAZIAN and Radek MAREK. Toward a consistent interpretation of the QTAIM: Tortuous link between chemical bonds, interactions and bond/line paths. Chemistry - A European Journal. Wiley, 2014, vol. 20, No 32, p. 10140-10152. ISSN 0947-6539. doi:10.1002/chem.201402177.
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Basic information
Original name Toward a consistent interpretation of the QTAIM: Tortuous link between chemical bonds, interactions and bond/line paths
Authors FOROUTANNEJAD, Cina (364 Islamic Republic of Iran, belonging to the institution), Shant SHAHBAZIAN (364 Islamic Republic of Iran) and Radek MAREK (203 Czech Republic, guarantor, belonging to the institution).
Edition Chemistry - A European Journal, Wiley, 2014, 0947-6539.
Other information
Original language English
Type of outcome Article in a journal
Field of Study 10403 Physical chemistry
Country of publisher Germany
Confidentiality degree is not subject to a state or trade secret
WWW DOI: 10.1002/chem.201402177
Impact factor Impact factor: 5.731
RIV identification code RIV/00216224:14310/14:00073654
Organization unit Faculty of Science
Doi http://dx.doi.org/10.1002/chem.201402177
UT WoS 000340257000040
Keywords in English Quantum theory of atoms in molecules; bond paths; chemical bond
Tags AKR, podil, rivok
Tags International impact, Reviewed
Changed by Changed by: Ing. Andrea Mikešková, učo 137293. Changed: 11. 4. 2015 21:55.
Abstract
Currently, bonding analysis of molecules based on the Quantum Theory of Atoms in Molecules (QTAIM) is popular; however, “misinterpretations” of the QTAIM analysis are also very frequent. In this contribution the chemical relevance of the bond path as one of the key topological entities emerging from the QTAIM’s topological analysis of the one-electron density is reconsidered. The role of nuclear vibrations on the topological analysis is investigated demonstrating that the bond paths are not indicators of chemical bonds. Also, it is argued that the detection of the bond paths is not necessary for the “interaction” to be present between two atoms in a molecule. The conceptual disentanglement of chemical bonds/interactions from the bonds paths, which are alternatively termed “line paths” in this contribution, dismisses many superficial inconsistencies. Such inconsistencies emerge from the presence/absence of the line paths in places of a molecule in which chemical intuition or alternative bonding analysis does not support the presence/absence of a chemical bond. Moreover, computational QTAIM studies have been performed on some “problematic” molecules, which were considered previously by other authors, and the role of nuclear vibrations on presence/absence of the line paths is studied demonstrating that a bonding pattern consistent with other theoretical schemes appears after a careful QTAIM analysis and a new “interpretation” of data is performed.
Links
ED1.1.00/02.0068, research and development projectName: CEITEC - central european institute of technology
EE2.3.30.0009, research and development projectName: Zaměstnáním čerstvých absolventů doktorského studia k vědecké excelenci
GAP206/12/0539, research and development projectName: Struktura a dynamika komplexů přechodných kovů a jejich interakce s kavitandy (Acronym: METALIN)
Investor: Czech Science Foundation
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