scholarly journals Towards the Understanding of Halogenation in Peptide Hydrogels: a Quantum Chemical Approach

2021 ◽  
Author(s):  
Tom Bettens ◽  
Valentin Lacanau ◽  
Ruben Van Lommel ◽  
Tess De Maeseneer ◽  
Wouter Vandeplassche ◽  
...  
Keyword(s):  
Bioorganic Chemistry ◽  
Intermolecular Interactions ◽  
Quantum Chemical ◽  
Side Chains ◽  
Aromatic Rings ◽  
Modern Chemistry ◽  
Non Covalent Interactions ◽  
Quantum Chemical Approach ◽  
Peptide Hydrogels ◽  
Covalent Interactions

Non-covalent interactions involving aromatic rings play a central role in many areas of modern chemistry. In medicinal and bioorganic chemistry, the intermolecular interactions between the aromatic side chains of amino...

Quantitative analysis of weak non-covalent interactions in (Z)-3-(4-halophenyl)-2-(pyridin-2/3/4-yl)acrylonitriles

CrystEngComm ◽  
2018 ◽  
Vol 20 (19) ◽  
pp. 2681-2697 ◽  
Author(s):  
Perumal Venkatesan ◽  
Margarita Cerón ◽  
Subbiah Thamotharan ◽  
Fernando Robles ◽  
M. Judith Percino
Keyword(s):  
Quantitative Analysis ◽  
Intermolecular Interactions ◽  
Theoretical Investigation ◽  
Non Covalent Interactions ◽  
Covalent Interactions

A detailed experimental and theoretical investigation on the intermolecular interactions in (Z)-3-(4-halophenyl)-2-(pyridin-2/3/4-yl)acrylonitriles is reported and different π staking motifs observed in these structures.

Substituent Effects on Non-Covalent Interactions with Aromatic Rings: Insights from Computational Chemistry

ChemPhysChem ◽  
2011 ◽  
Vol 12 (17) ◽  
pp. 3116-3130 ◽  
Author(s):  
Rajesh K. Raju ◽  
Jacob W. G. Bloom ◽  
Yi An ◽  
Steven E. Wheeler
Keyword(s):  
Computational Chemistry ◽  
Substituent Effects ◽  
Aromatic Rings ◽  
Non Covalent Interactions ◽  
Covalent Interactions

scholarly journals Strength and Nature of Host-Guest Interactions in Metal-Organic Frameworks from a Quantum-Chemical Perspective

2021 ◽  
Author(s):  
Michelle Enst ◽  
Ganna Gryn'ova
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical ◽  
Density Functional ◽  
Metal Organic Frameworks ◽  
Energy Decomposition ◽  
Functional Theory ◽  
Metal Organic ◽  
Non Covalent Interactions ◽  
Decomposition Schemes ◽  
Covalent Interactions

<div> <div> <div> <p>Metal-organic frameworks offer a convenient means for capturing, transporting, and releasing small molecules. Rational design of such systems requires an in-depth understanding of the underlying non-covalent interactions, and the ability to easily and rapidly pre-screen candidate architectures in silico. In this work, we devised a recipe for computing the strength and analysing the nature of the host-guest interactions in MOFs. Using experimentally characterised complexes of calcium-adipate framework with 4,4’-bipyridine and 1,2-bis(4-pyridyl)ethane guests as test systems, we have assessed a range of density functional theory methods, energy decomposition schemes, and non-covalent interactions indicators across realistic periodic and finite supramolecular cluster scales. We find that appropriately constructed clusters readily reproduce the key interactions occurring in periodic models at a fraction of the computational cost and with an added benefit of diverse density partitioning schemes. Host-guest interaction energies can be reliably computed with dispersion- corrected density functional theory methods; however, decoding their precise nature demands insights from energy decomposition schemes and quantum-chemical tools beyond local bonding indices (e.g., the quantum theory of atoms in molecules), such as the non-covalent interactions index and the density overlap regions indicator. </p> </div> </div> </div>

scholarly journals Spectroscopic (FT-IR, FT-Raman, and 13C SS-NMR) and quantum chemical investigations to provide structural insights into nitrofurantoin–4-hydroxybenzoic acid cocrystals

2019 ◽  
Vol 43 (18) ◽  
pp. 7136-7149 ◽  
Author(s):  
Anuradha Shukla ◽  
Eram Khan ◽  
MHD. Bashir Alsirawan ◽  
Rajorshi Mandal ◽  
Poonam Tandon ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Molecular Geometry ◽  
Hydroxybenzoic Acid ◽  
Ft Ir ◽  
Non Covalent Interactions ◽  
The Stability ◽  
Covalent Interactions ◽  
Structural Insights ◽  
Ft Raman

Non-covalent interactions contribute considerably to the stability of cocrystals and have appreciable effects on their molecular geometry as well.

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