Theoretical insight on model linear oligomers and their ring-fused analogs used in organic electronics

Cagardová, Denisa; Matúška, Ján; Michalík, ir Lu Martin; Lukeš, Vladiir Lumír

doi:10.1016/j.mtcomm.2022.104688

Cited by 2 publications

(1 citation statement)

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“…In case of aromatic organic molecules, their molecular structure can be described using various aromaticity descriptors, especially popular are HOMA-based Harmonic Oscillator Model of Electron Delocalization (HOMED) (Raczyńska et al, 2010) and Harmonic Oscillator Model of Aromaticity for Heterocyclic Electron Delocalization (HOMHED) (Frizzo et al, 2012) which are based on theoretical or experimental X-ray, bond lengths, respectively. These indices seem to be suitable for aromaticity description of linear oligomers and their ring-fused analogues (Cagardová et al, 2020;Cagardová et al, 2022) as well as for large two-dimensional molecules, e.g., sunflower molecules (Cagardová et al, 2019;Cagardová et al, 2022). Bond length of relevant substituent groups also correlates very well with antioxidant activity (Klein et al, 2006), chemical reactivity (Klein et al, 2007), or biological activity (Štellerová et al, 2022).…”

Section: Introductionmentioning

confidence: 99%

Atomic partial charge model in chemistry: chemical accuracy of theoretical approaches for diatomic molecules

Uhliar

2024

Acta Chimica Slovaca

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Atomic partial charges cannot be physically measured but they play a significant role in many chemical theories and theoretical models. Therefore, they are, evaluated from experimentally acquired properties or calculated by quantum chemistry computational methods. This study is focused on determining chemical accuracy of various theoretical methods of computing atomic partial charges based on quantum chemistry. Values of gas-phase atomic partial charges were acquired by Mulliken (MUL) population analysis, natural bond analysis (NBO), Merz-Singh-Kollman (MSK) scheme, and atomic polar tensor (APT) charges computed considering Density Functional Theory and ab initio Møller-Plesset up to the second order levels. Correlations between the calculated values were determined by principal component analysis (PCA) and further confirmed by linear regression. The best agreement between experimentally evaluated atomic partial charges and theoretical values was obtained with the MSK scheme.

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