Quantum chemical studies of non-covalent interactions between the ethyl cation and rare gases

Oliveira, Boaz G.

doi:10.1016/j.crci.2014.01.014

Cited by 9 publications

(2 citation statements)

References 105 publications

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“…Based on the ChElPG calculations, the results are more realistic as well as state the interaction strength trend through a direct relationship with the infrared frequency modes and electronic parameters. To the best of our knowledge, the frequency shifts and the hydrogen bond energies (appraised by the BSSE and ZPE amounts) can be justified through the charge transference amount [ 142–144 ] in spite of the determination of the electronic density flux between proton donor‐acceptor is no designed by any quantum mechanic arguments. Our interest is the red‐shift, which is properly justified through the quantification of the charge transfer, as can be seen in Figure 2.…”

Section: Resultsmentioning

confidence: 99%

The definitive challenge of forming uncommon pseudo‐π···H–F and C···H–F hydrogen bonds on cyclic and cubic nonpolar hydrocarbons

Santos

Carvalho

Oliveira

et al. 2020

J of Physical Organic Chem

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Due to the high symmetry and low polarity of the cyclopropane (C 3 H 6), cyclobutane (C 4 H 8), prismane (C 6 H 6), and cubane (C 8 H 8), it is widely known that these structures unlikely act as proton receptors to form intermolecular interactions with monoprotic acids, such as the hydrogen fluoride. Although the C 3 H 6 ÁÁÁHF, C 4 H 8 ÁÁÁHF, C 6 H 6 ÁÁÁHF, and C 8 H 8 ÁÁÁHF are weakly bound complexes, in this current work, all of them were definitively certified on the basis of a theoretical analysis. In according with the structural parameters and spectroscopy modes appraised through the density-functional theory calculations, the more accentuated perturbations are manifested in the hydrogen fluoride. The new hydrogen bond forms framed as pseudo-πÁÁÁH and CÁÁÁH were unveiled through the calculations of the quantum theory of atoms in molecules and natural bond orbital. In this context, the knowledge about the nature of these hydrogen bonds is necessary, wherein it used the symmetry-adapted perturbation theory for computing the contributions of the electrostatic, polarization, exchange, dispersion, and charge transfer terms. Lastly, the practical behavior of these hydrocarbons under the condition to form intermolecular interactions was examined by taking into account the solvent effect with calculations of the polarizable continuum model.

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Section: Resultsmentioning

confidence: 99%

The definitive challenge of forming uncommon pseudo‐π···H–F and C···H–F hydrogen bonds on cyclic and cubic nonpolar hydrocarbons

Santos

Carvalho

Oliveira

et al. 2020

J of Physical Organic Chem

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show abstract

“…Overall, the λ max computed at the PBE/6-311 + + g(d,p) level of theory showed the closest values to the experimental absorption spectra. Quantum theory of atoms in molecules (QTAIM) analysis has been performed on the optimized geometries using AIMALL software [36] to examine the intramolecular weak interactions exhibited by these molecules.…”

Section: Computational Detailsmentioning

confidence: 99%

Rational Design of Selenophene‐infused BODIPY Molecules as Fluorogenic Probes for Lung Tumor Imaging – A Computational Approach

Kumar,

Ebenezer,

Jaccob

et al. 2024

ChemistrySelect

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The BODIPY based molecules show promising properties towards bioimaging applications due to its structural flexibility and versatile optoelectronic characteristic features. Among many strategies in the development of such molecules, fusion of heterocyclic units into the BODIPY core structure is vital in tuning the π‐delocalization and spectral properties. Recently reported Thieno [3,2b] Thiophene based BODIPY (TTB) attracts a lot of attention while the caliber of their Selenophene derivatives are interesting and yet to be explored. Therefore, a systematic replacement of Sulphur by Selenium has been done on TTB and seven new selenophene fused TTB molecules are computationally designed and evaluated for their optoelectronic properties towards bioimaging of CDK2 kinase tumor cells. The optimized geometries indicate that all these molecules are showing excellent π‐delocalization and further stabilized by a range of intra‐molecular C−H−F and B−F−S/Se interactions. Molecular docking studies show that these TTB molecules are potential inhibitors and can be used for lung tumor imaging in biomedical applications. Molecular Dynamics analysis confirms their preferential binding inside the active site up to 100 ns. In summary, this study highlights the importance of Se replacement in designing new BODIPY‐based bioimaging candidates with excellent near‐IR luminescence and photo sensitizers for future biomedical applications.

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The σ and π Holes. The Halogen and Tetrel Bondings: Their Nature, Importance and Chemical, Biological and Medicinal Implications

Montaña

2017

ChemistrySelect

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The non‐covalent halogen bonding, or simply halogen bonding, is known since last century and it was slightly explored by several scientists in the fifties. However, the scientific community started to recognize the importance and applications of the halogen bonding in the last two decades. Now, great efforts are being done on theoretical studies to better understand the fundamental backgrounds of this type of bonding and, also, on the study of the potential of these interactions and their applications in a wide variety of areas, like materials science, biomedicine or drug design and optimization. Moreover, it is possible to find applications in organic synthesis, organocatalysis, and also in the study of the stereochemistry and conformational stability of halogenated biomolecules. This phenomenon, observed for the halogen atoms, is now also appreciated in other elements of the right side of the periodic table, like for example the tetrels, the pnicogens, the chalcogens and even the noble gases or aerogens. In this review article, the perspectives of these non‐covalent bonds are analysed, especially for the case of halogen atoms and tetrels, putting emphasis in their potential and their actual and future applications. This review does not pretend to be a deep and extensive revision but to give a perspective of this type of bonding, with the aim of being informative and understandable, and also stimulant for non‐experts in this matter.

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Quantum chemical studies of non-covalent interactions between the ethyl cation and rare gases

Cited by 9 publications

References 105 publications

The definitive challenge of forming uncommon pseudo‐π···H–F and C···H–F hydrogen bonds on cyclic and cubic nonpolar hydrocarbons

The definitive challenge of forming uncommon pseudo‐π···H–F and C···H–F hydrogen bonds on cyclic and cubic nonpolar hydrocarbons

Rational Design of Selenophene‐infused BODIPY Molecules as Fluorogenic Probes for Lung Tumor Imaging – A Computational Approach

The σ and π Holes. The Halogen and Tetrel Bondings: Their Nature, Importance and Chemical, Biological and Medicinal Implications

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