scholarly journals Understanding non-covalent interactions in larger molecular complexes from first principles

2019 ◽  
Vol 150 (1) ◽  
pp. 010901 ◽  
Author(s):  
Yasmine S. Al-Hamdani ◽  
Alexandre Tkatchenko
Keyword(s):  
First Principles ◽  
Molecular Complexes ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Non-Covalent Interactions Atlas Benchmark Data Sets 3: Repulsive Contacts

2020 ◽  
Author(s):  
Kristian Kříž ◽  
Martin Nováček ◽  
Jan Řezáč
Keyword(s):  
Organic Molecules ◽  
Energy Surface ◽  
Molecular Complexes ◽  
Data Sets ◽  
Interaction Energies ◽  
Data Set ◽  
Benchmark Data ◽  
Mechanical Methods ◽  
Non Covalent Interactions ◽  
Covalent Interactions

The new R739×5 data set from the Non-Covalent Interactions Atlas series (www.nciatlas.org) focuses on repulsive contacts in molecular complexes, covering organic molecules, sulfur, phosphorus, halogens and noble gases. Information on the repulsive parts of the potential energy surface is crucial for the development of robust empirically parametrized computational methods. We use the new data set of highly accurate CCSD(T)/CBS interaction energies to test existing DFT and semiempirical quantum-mechanical methods. On the example of the PM6 method, we analyze the source of the error and its relation to the difficulties in the description of conformational energies, and we also devise an immediately applicable correction that fixes the most serious uncorrected issues previously encountered in practical calculations.

Non-Covalent Interactions Atlas Benchmark Data Sets 3: Repulsive Contacts

2020 ◽  
Author(s):  
Kristian Kříž ◽  
Martin Nováček ◽  
Jan Řezáč
Keyword(s):  
Organic Molecules ◽  
Energy Surface ◽  
Molecular Complexes ◽  
Data Sets ◽  
Interaction Energies ◽  
Data Set ◽  
Benchmark Data ◽  
Mechanical Methods ◽  
Non Covalent Interactions ◽  
Covalent Interactions

The new R739×5 data set from the Non-Covalent Interactions Atlas series (www.nciatlas.org) focuses on repulsive contacts in molecular complexes, covering organic molecules, sulfur, phosphorus, halogens and noble gases. Information on the repulsive parts of the potential energy surface is crucial for the development of robust empirically parametrized computational methods. We use the new data set of highly accurate CCSD(T)/CBS interaction energies to test existing DFT and semiempirical quantum-mechanical methods. On the example of the PM6 method, we analyze the source of the error and its relation to the difficulties in the description of conformational energies, and we also devise an immediately applicable correction that fixes the most serious uncorrected issues previously encountered in practical calculations.

scholarly journals Chiral Cocrystal Solid Solutions, Molecular Complexes, and Salts of N-Triphenylacetyl-l-Tyrosine and Diamines

2019 ◽  
Vol 20 (20) ◽  
pp. 5004 ◽  
Author(s):  
Agnieszka Czapik ◽  
Maciej Jelecki ◽  
Marcin Kwit
Keyword(s):  
Solid Solution ◽  
Hydrogen Bonds ◽  
Molecular Complexes ◽  
Structural Motif ◽  
Supramolecular Systems ◽  
Racemic Mixtures ◽  
Non Covalent Interactions ◽  
Covalent Interactions ◽  
Racemic Crystals ◽  
Triphenylacetic Acid

The molecular recognition process and the ability to form multicomponent supramolecular systems have been investigated for the amide of triphenylacetic acid and l-tyrosine (N-triphenylacetyl-l-tyrosine, TrCOTyr). The presence of several supramolecular synthons within the same amide molecule allows the formation of various multicomponent crystals, where TrCOTyr serves as a chiral host. Isostructural crystals of solvates with methanol and ethanol and a series of binary crystalline molecular complexes with selected organic diamines (1,5-naphthyridine, quinoxaline, 4,4′-bipyridyl, and DABCO) were obtained. The structures of the crystals were planned based on non-covalent interactions (O–H···N or N–H+···O− hydrogen bonds) present in a basic structural motif, which is a heterotrimeric building block consisting of two molecules of the host and one molecule of the guest. The complex of TrCOTyr with DABCO is an exception. The anionic dimers built off the TrCOTyr molecules form a supramolecular gutter, with trityl groups located on the edge and filled by DABCO cationic dimers. Whereas most of the racemic mixtures crystallize as racemic crystals or as conglomerates, the additional tests carried out for racemic N-triphenylacetyl-tyrosine (rac-TrCOTyr) showed that the compound crystallizes as a solid solution of enantiomers.

scholarly journals Aromatic adsorption on metals via first-principles density functional theory

2009 ◽  
Vol 465 (2110) ◽  
pp. 2949-2976 ◽  
Author(s):  
S. J. Jenkins
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Functional Theory ◽  
Aromatic Molecules ◽  
Polycyclic Aromatic ◽  
Non Covalent Interactions ◽  
Covalent Interactions ◽  
Case Basis ◽  
Electronic And Steric Effects

We review first-principles calculations relevant to the adsorption of aromatic molecules on metal surfaces. Benzene has been intensively studied on a variety of substrates, providing an opportunity to comment upon trends from one metal to another. Meanwhile, calculations elucidating the adsorption of polycyclic aromatic molecules are more sparse, but nevertheless yield important insights into the role of non-covalent interactions. Heterocyclic and substituted aromatic compounds introduce the complicating possibility of electronic and steric effects, whose relative importance can thus far only be gauged on a case-by-case basis. Finally, the coadsorption and/or reaction of aromatic molecules is discussed, highlighting an area where the predictive power of theory is likely to prove decisive in the future.

Chemical modification of gold electrodes via non-covalent interactions

2016 ◽  
Vol 3 (6) ◽  
pp. 836-841 ◽  
Author(s):  
Brian R. Lydon ◽  
Alex Germann ◽  
Jenny Y. Yang
Keyword(s):  
Chemical Modification ◽  
Functional Materials ◽  
Molecular Complexes ◽  
Gold Electrodes ◽  
Electrode Surfaces ◽  
Redox Active ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Chemically modifying electrode surfaces with redox active molecular complexes is an effective route to fabricating tailored functional materials.

First-Principles Modeling of Non-covalent Interactions in Molecular Systems and Extended Materials

2021 ◽  
pp. 71-124
Author(s):  
Pabitra Narayan Samanta ◽  
Devashis Majumdar ◽  
Szczepan Roszak ◽  
Jerzy Leszczynski
Keyword(s):  
First Principles ◽  
Molecular Systems ◽  
Non Covalent Interactions ◽  
Extended Materials ◽  
Covalent Interactions

scholarly journals Facile Charge Transfer between Barbituric Acid and Chloranilic Acid over g-C3N4: Synthesis, Characterization and DFT Study

Crystals ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 636
Author(s):  
Gaber A. M. Mersal ◽  
Mohamed M. Ibrahim ◽  
Mohammed A. Amin ◽  
Amine Mezni ◽  
Nasser Y. Mostafa ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Dft Calculations ◽  
Barbituric Acid ◽  
Molecular Complexes ◽  
Basis Set ◽  
Chloranilic Acid ◽  
Vis Spectroscopy ◽  
Non Covalent Interactions ◽  
Covalent Interactions ◽  
Solid Complexes

The molecular complexes between barbituric acid (BU) and chloranilic acid (ChA) over graphitic nitride (g-C3N4) are investigated. The molecular complexes and the nanocomposite were investigated both in solid state and in methanol. The solid complexes and the corresponding nanocomposite were investigated using FTIR, TGA, and UV-Vis spectroscopy. The structures were explored using DFT calculations using wB97XD/ and def2-TZVP basis set. The DFT calculations revealed the formation of hydrogen-bonded complexes, which initiate the proton transfer from ChA to BU. Immobilization of the BUChA complex over the g-C3N4 sheet was stabilized by weak non-covalent interactions, such as π–π interactions. g-C3N4 facilitated the charge transfer process, which is beneficial for different applications.

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