NON-COVALENT INTERACTIONS AND INTERNAL DYNAMICS IN PYRIDINE-AMMONIA: A COMBINED QUANTUM-CHEMICAL AND MICROWAVE SPECTROSCOPY STUDY

2017 ◽  
Author(s):  
Cristina Puzzarini ◽  
Walther Caminati ◽  
Vincenzo Barone ◽  
Fanny Vazart ◽  
Nicola Tasinato ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Microwave Spectroscopy ◽  
Spectroscopy Study ◽  
Internal Dynamics ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Noncovalent Interactions and Internal Dynamics in Pyridine-Ammonia: A Combined Quantum-Chemical and Microwave Spectroscopy Study

2017 ◽  
Vol 23 (20) ◽  
pp. 4876-4883 ◽  
Author(s):  
Lorenzo Spada ◽  
Nicola Tasinato ◽  
Fanny Vazart ◽  
Vincenzo Barone ◽  
Walther Caminati ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Noncovalent Interactions ◽  
Microwave Spectroscopy ◽  
Spectroscopy Study ◽  
Internal Dynamics

Disentangling the complex network of non-covalent interactions in fenchone hydrates via rotational spectroscopy and quantum chemistry

2021 ◽  
Author(s):  
Mhamad Chrayteh ◽  
Ecaterina Burevschi ◽  
Donatella Loru ◽  
Therese R. Huet ◽  
Pascal Dréan ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Computational Chemistry ◽  
Complex Network ◽  
Microwave Spectroscopy ◽  
Rotational Spectroscopy ◽  
Non Covalent Interactions ◽  
First Time ◽  
Covalent Interactions

The hydrates of the monoterpenoid fenchone (C10H16O).(H2O)n (n=1,2,3) were investigated both by computational chemistry and microwave spectroscopy. Two monohydrates, three dihydrates and for the first time three trihydrates have been...

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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