A comparative study between post-Hartree–Fock methods and density functional theory in closed-shell aurophilic attraction

Mendizábal, Fernando; Miranda-Rojas, Sebastián; Barrientos, Lorena

doi:10.1016/j.comptc.2015.01.021

Cited by 20 publications

(20 citation statements)

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“…In order to describe the intramolecular aurophillic interaction, we have used the [S(AuPH 3 ) 2 ] molecule (Figure B) as a model . The post‐Hartree‐Fock results based on the Au‐Au distance and Au‐S‐Au angle are in concordance with the experimental values used as reference and to other theoretical results that have been published .…”

Section: Dispersion Interactions In Materials Based On Heavy Metalssupporting

confidence: 74%

“…In the classic [ClAuPH 3 ] 2 dimer (see Figure A), the intermolecular aurophilic interaction has been studied using ab initio post‐Hartree‐Fock and DFT methodologies . The post‐Hartree‐Fock methods provide results closer to the experimental data than DFT‐based methods.…”

Section: Dispersion Interactions In Materials Based On Heavy Metalssupporting

confidence: 72%

“…It is well established that there are metal‐metal attractive interactions between cations with d 8 , d 10 , and s 2 configurations at both intra‐ and intermolecular levels . This phenomenon is known as metallophilic interaction, and in the particular case of gold as “aurophilic interaction.” These closed‐shell interactions are estimated to be energetically similar to hydrogen bonds (20–50 kJ/mol) in the case of gold(I) and to be weaker for other metals such as silver(I), copper(I), thallium(I), mercury(II), and platinum(II) . The aurophilic Au—Au interaction has been determined experimentally via solid state X‐ray diffraction and NMR measurements .…”

Section: Dispersion Interactions In Materials Based On Heavy Metalsmentioning

confidence: 99%

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Noncovalent interactions in inorganic supramolecular chemistry based in heavy metals. Quantum chemistry point of view

Barrientos

Miranda-Rojas

Mendizábal

2018

Int J of Quantum Chemistry

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Complexity is a concept that is being considered in chemistry as it has shown potential to reveal interesting phenomena. Thus, it is possible to study chemical phenomena in a new approach called systems chemistry. The systems chemistry has an organization and function, which are regulated by the interactions among its components. At the simplest level, noncovalent interactions between molecules can lead to the emergence of large structures. Consequently, it is possible to go from the molecular to the supramolecular systems chemistry, which aims to develop chemical systems highly complex through intra-and intermolecular forces. Proper use of the interactions previously mentioned allow a glimpse of supramolecular system chemistry in many tasks such as structural properties reflecting certain behaviors in the chemistry of materials, for example, electrical and optical, processes of molecular recognition and among others. In the last time, within this area, inorganic supramolecular systems chemistry has been developed. Those systems have a structural orientation which is defined by certain forces that predominate in the associations among molecules. It is possible to recognize these forces as hydrogen bonding, π-π stacking, halogen bonding, electrostatic, hydrophobic, charge transfer, metal coordination, and metallophilic interactions. The presence of these forces in supramolecular system yields certain properties such as light absorption and luminescence. The quantum theoretical modeling plays an important role in the designing of the supramolecular system. The goal is to apply supramolecular principles in order to understand the associated forces in many inorganic molecules that include heavy metals for instance gold, platinum, and mercury. Relevant systems will be studied in detail, considering functional aspects such as enhanced coordination of functionalized molecular self-assembly, electronic and optoelectronic properties. K E Y W O R D Sdensity functional theory, dispersion term, Post-Hartree-Fock, van der Waals forces Grimme´s dispersion (D3)

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Section: Dispersion Interactions In Materials Based On Heavy Metalssupporting

confidence: 74%

Section: Dispersion Interactions In Materials Based On Heavy Metalssupporting

confidence: 72%

Section: Dispersion Interactions In Materials Based On Heavy Metalsmentioning

confidence: 99%

See 1 more Smart Citation

Noncovalent interactions in inorganic supramolecular chemistry based in heavy metals. Quantum chemistry point of view

Barrientos

Miranda-Rojas

Mendizábal

2018

Int J of Quantum Chemistry

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“…As discussed earlier, the main aim of this research was using computational modeling as a rational and environmental friendly design of a sensor rather than to study various theoretical molecular designs, therefore in this study DFT was used because it is less time consuming, best geometry results and interaction energy, and more common compared to Hartree‐Fock and disturbance method …”

Section: Resultsmentioning

confidence: 99%

Computational Design and Electropolymerization of Molecularly Imprinted Poly(p‐Aminobenzoic‐Acid‐Co–Dapsone) Using Multivariate Optimization for Tetradifon Residue Analysis

2019

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In this study, tetradifon as a non‐electroactive pesticide was measured by a new gold electrode modified with electropolymerized molecularly imprinted poly(para aminobenzoic acid‐co‐4,4‐diaminodiphenyl sulfone) (P‐pABA‐co‐DDS). The best available monomer was selected based on computational design and then the polymer was developed in optimized condition. Screening of various factors was performed by Plackett–Burman design (PBD) and central composite design (CCD) was utilized to select optimized condition. Under the optimized condition, calibration curve of tetradifon on MIP/gold electrode was constructed with a linear range of 0.05‐ 2.50 μM. The limit of detection (LOD) and limit of quantification (LOQ) was found to be 0.014 and 0.047 μM, respectively. The developed method showed good stability, repeatability, and reproducibility, sensitivity and selectivity for tetradifon. The developed method was applied to determine tetradifon in real water samples.

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“…As this situation is particularly common in gold(I) chemistry, the term aurophilicity is often mentioned in the literature . Different levels of theory have been compared in the determination of closed‐shell aurophilic attraction by Mendizabal . Likewise, cuprophilicity and argentophilicity have also been discussed.…”

Section: Theoretical Backgroundmentioning

confidence: 99%

Advances in bonding and properties of inorganic systems from relativistic calculations in Latin America

MacLeod‐Carey

Caramori

Guajardo‐Maturana

et al. 2018

Int J of Quantum Chemistry

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The inclusion of relativistic effects to understand chemical structures and related properties brings to the scientific community challenging study cases, showing the rich diversity of chemical behavior of the different elements along the periodic table. The results highlighted here represent applications of relativistic methodologies to study the nature of bonding and a prediction of optical and magnetic properties of meaningful chemical entities containing heavy atoms, all made in Latin America. The good agreement between calculated and experimental observables in many molecular and cluster‐like systems ratifies that relativistic methods are appropriate to describe these entities realistically. We expect to enhance our knowledge in these methodologies, currently included in doctoral programs in our region.

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A comparative study between post-Hartree–Fock methods and density functional theory in closed-shell aurophilic attraction

Cited by 20 publications

References 73 publications

Noncovalent interactions in inorganic supramolecular chemistry based in heavy metals. Quantum chemistry point of view

Noncovalent interactions in inorganic supramolecular chemistry based in heavy metals. Quantum chemistry point of view

Computational Design and Electropolymerization of Molecularly Imprinted Poly(p‐Aminobenzoic‐Acid‐Co–Dapsone) Using Multivariate Optimization for Tetradifon Residue Analysis

Advances in bonding and properties of inorganic systems from relativistic calculations in Latin America

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