Toward a consistent interpretation of the QTAIM: Tortuous link
between chemical bonds, interactions and bond/line paths

J 2014

Toward a consistent interpretation of the QTAIM: Tortuous link between chemical bonds, interactions and bond/line paths

FOROUTANNEJAD, Cina; Shant SHAHBAZIAN a Radek MAREK

Základní údaje

Originální název

Toward a consistent interpretation of the QTAIM: Tortuous link between chemical bonds, interactions and bond/line paths

Autoři

FOROUTANNEJAD, Cina; Shant SHAHBAZIAN a Radek MAREK

Vydání

Chemistry - A European Journal, Wiley, 2014, 0947-6539

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10403 Physical chemistry

Stát vydavatele

Německo

Utajení

není předmětem státního či obchodního tajemství

Odkazy

DOI: 10.1002/chem.201402177

Impakt faktor

Impact factor: 5.731

Kód RIV

RIV/00216224:14310/14:00073654

Organizační jednotka

Přírodovědecká fakulta

DOI

https://doi.org/10.1002/chem.201402177

UT WoS

000340257000040

EID Scopus

2-s2.0-84905259902

Klíčová slova anglicky

Quantum theory of atoms in molecules; bond paths; chemical bond

Štítky

AKR, podil, rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 11. 4. 2015 21:55, Ing. Andrea Mikešková

Anotace

V originále

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.

Návaznosti

ED1.1.00/02.0068, projekt VaV

Název: CEITEC - central european institute of technology

EE2.3.30.0009, projekt VaV

Název: Zaměstnáním čerstvých absolventů doktorského studia k vědecké excelenci

GAP206/12/0539, projekt VaV

Název: Struktura a dynamika komplexů přechodných kovů a jejich interakce s kavitandy (Akronym: METALIN)

Investor: Grantová agentura ČR, Struktura a dynamika komplexů přechodných kovů a jejich interakce s kavitandy

Přiložené soubory

CEJ14_20_10140.pdf

Požádat o autorskou verzi souboru

Citovat

FOROUTANNEJAD, Cina; Shant SHAHBAZIAN a 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, roč. 20, č. 32, s. 10140-10152. ISSN 0947-6539. Dostupné z: https://doi.org/10.1002/chem.201402177.

@article{1184098,
   author = {Foroutannejad, Cina and Shahbazian, Shant and Marek, Radek},
   article_number = {32},
   doi = {https://doi.org/10.1002/chem.201402177},
   keywords = {Quantum theory of atoms in molecules; bond paths; chemical bond},
   language = {eng},
   issn = {0947-6539},
   journal = {Chemistry - A European Journal},
   title = {Toward a consistent interpretation of the QTAIM: Tortuous link between chemical bonds, interactions and bond/line paths},
   url = {http://dx.doi.org/10.1002/chem.201402177},
   volume = {20},
   year = {2014}
}

TY  - JOUR
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AU  - Foroutannejad, Cina - Shahbazian, Shant - Marek, Radek
PY  - 2014
TI  - Toward a consistent interpretation of the QTAIM: Tortuous link between chemical bonds, interactions and bond/line paths
JF  - Chemistry - A European Journal
VL  - 20
IS  - 32
SP  - 10140-10152
EP  - 10140-10152
PB  - Wiley
SN  - 09476539
KW  - Quantum theory of atoms in molecules
KW  - bond paths
KW  - chemical bond
UR  - http://dx.doi.org/10.1002/chem.201402177
L2  - http://dx.doi.org/10.1002/chem.201402177
N2  - 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.
ER  -

FOROUTANNEJAD, Cina; Shant SHAHBAZIAN a Radek MAREK. Toward a consistent interpretation of the QTAIM: Tortuous link between chemical bonds, interactions and bond/line paths. \textit{Chemistry - A European Journal}. Wiley, 2014, roč.~20, č.~32, s.~10140-10152. ISSN~0947-6539. Dostupné z: https://doi.org/10.1002/chem.201402177.

Přehled o publikaci