Estimating the acidity of singly and multiply substituted benzoic acids via electrostatic potential at the nucleus

Zhong, Aiguo; Jiang, Huajiang; Liang, Huading

doi:10.1016/j.cplett.2011.07.038

Cited by 3 publications

(1 citation statement)

References 38 publications

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“…As a final step, we perform numerical tests that expose that the NMOEs coming from NMO-HF calculations can be employed to estimate the MEPs at the average positions of the nuclei in regular BO Hartree-Fock (BO-HF) calculations. Surprisingly, this novel interpretation of the NMOEs as MEPs at nuclei opens up new possibilities for APMO-HF calculations, since calculated MEPs at nuclei have been employed to predict molecular properties, [36][37][38][39][40][41][42][43][44][45] and chemical reactivity. [46][47][48][49]…”

Section: Introductionmentioning

confidence: 99%

On the physical interpretation of the nuclear molecular orbital energy

Charry

Pedraza-González

Reyes

2017

The Journal of Chemical Physics

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Recently, several groups have extended and implemented molecular orbital (MO) schemes to simultaneously obtain wave functions for electrons and selected nuclei. Many of these schemes employ an extended Hartree-Fock approach as a first step to find approximate electron-nuclear wave functions and energies. Numerous studies conducted with these extended MO methodologies have explored various effects of quantum nuclei on physical and chemical properties. However, to the best of our knowledge no physical interpretation has been assigned to the nuclear molecular orbital energy (NMOE) resulting after solving extended Hartree-Fock equations. This study confirms that the NMOE is directly related to the molecular electrostatic potential at the position of the nucleus.

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Section: Introductionmentioning

confidence: 99%

On the physical interpretation of the nuclear molecular orbital energy

Charry

Pedraza-González

Reyes

2017

The Journal of Chemical Physics

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Competition and selectivity in supramolecular synthesis: structural landscape around 1-(pyridylmethyl)-2,2′-biimidazoles

et al. 2017

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Three isomeric forms of 1-(pyridylmethyl)-2,2'-biimidazole, A1-A3, have been synthesized and subjected to systematic co-crystallizations with selected hydrogen- and halogen-bond donors in order to explore the impact of electrostatics and geometry on the resulting supramolecular architectures. The solid-state supramolecular behavior of A1-A3 is largely consistent in halogen-bonded co-crystals. Only two types of primary interactions, the N-HN/NH-N homomeric hydrogen-bond interactions responsible for the pairing of biimidazole moieties and the IN(pyridine) halogen bonds responsible for the co-crystal formation and structure extension, are present in these systems. The co-crystallizations with hydrogen-bond donors (carboxylic acids), however, lead to multiple possible structural outcomes because of the presence of the biimidazole-acid N-HO[double bond, length as m-dash]C/NH-O heterosynthon that can compete with biimidazole-biimidazole N-HN/NH-N homosynthon. In addition, the somewhat unpredictable nature of proton transfer makes the hydrogen-bonded co-crystals structurally less consistent than their halogen-bonded counterparts.

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Molecular electrostatic potential at the atomic sites in the effective core potential approximation

Lesiuk

Zachara

2013

The Journal of Chemical Physics

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Considering calculations of the molecular electrostatic potential at the atomic sites (MEP@AS) in the presence of effective core potentials (ECP), we found that the consequent use of the definition of MEP@AS based on the energy derivative with respect to nuclear charge leads to a formula that differs by one term from the result of simple application of Coulomb's law. We have developed a general method to analytically treat derivatives of ECP with respect to nuclear charge. Benchmarking calculations performed on a set of simple molecules show that our formula leads to a systematic decrease in the error connected with the introduction of ECP when compared to all-electron results. Because of a straightforward implementation and relatively low costs of the developed procedure we suggest to use it by default.

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Estimating the acidity of singly and multiply substituted benzoic acids via electrostatic potential at the nucleus

Cited by 3 publications

References 38 publications

On the physical interpretation of the nuclear molecular orbital energy

On the physical interpretation of the nuclear molecular orbital energy

Competition and selectivity in supramolecular synthesis: structural landscape around 1-(pyridylmethyl)-2,2′-biimidazoles

Molecular electrostatic potential at the atomic sites in the effective core potential approximation

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