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A Variety of Bond Analysis Methods, One Answer? An Investigation of the ElementâOxygen Bond of Hydroxides HnXOH
- Source :
- Chemistry - A European Journal. 24:6248-6261
- Publication Year :
- 2018
- Publisher :
- Wiley, 2018.
-
Abstract
- There is a great variety of bond analysis tools that aim to extract information on the bonding situation from the molecular wavefunction. Because none of these can fully describe bonding in all of its complexity, it is necessary to regard a balanced selection of complementary analysis methods to obtain a reliable chemical conclusion. This is, however, not a feasible approach in most studies because it is a time-consuming procedure. Therefore, we provide the first comprehensive comparison of modern bonding analysis methods to reveal their informative value. The element-oxygen bond of neutral Hn XOH model compounds (X=Li, Be, B, C, N, O, F, Na, Mg, Al, Si, P, S, Cl) is investigated with a selection of different bond analysis tools, which may be assigned into three different categories: i) real space bonding indicators (quantum theory of atoms in molecules (QTAIM), the electron localizability indicator (ELI-D), and the Raub-Jansen index), ii) orbital-based descriptors (natural bond orbitals (NBO), natural resonance theory (NRT), and valence bond (VB) calculations), and iii) energy analysis methods (energy decomposition analysis (EDA) and the Q-analysis). Besides gaining a deep insight into the nature of the element-oxygen bond across the periodic table, this systematic investigation allows us to get an impression on how well these tools complement each other. Ionic, highly polarized, polarized covalent, and charge-shift bonds are discerned from each other.
- Subjects :
- 010405 organic chemistry
Chemistry
Organic Chemistry
Atoms in molecules
Ionic bonding
General Chemistry
010402 general chemistry
01 natural sciences
Catalysis
0104 chemical sciences
Lewis structure
symbols.namesake
Chemical bond
Covalent bond
Computational chemistry
540 Chemistry
symbols
570 Life sciences
biology
Molecule
Valence bond theory
Natural bond orbital
Subjects
Details
- ISSN :
- 09476539
- Volume :
- 24
- Database :
- OpenAIRE
- Journal :
- Chemistry - A European Journal
- Accession number :
- edsair.doi.dedup.....ab17e48c03db23a1227f2fd6e9b45a7a