Unveiling the non-covalent interactions of molecular homodimers by dispersion-corrected DFT calculations and collision-induced broadening of ro-vibrational transitions: application to (CH2F2)2 and (SO2)2

2015 ◽  
Vol 17 (8) ◽  
pp. 5659-5669 ◽  
Author(s):  
Nicola Tasinato ◽  
Stefan Grimme
Keyword(s):  
Ir Spectroscopy ◽  
Dft Calculations ◽  
Dissociation Energies ◽  
Non Covalent Interactions ◽  
Vibrational Transitions ◽  
Covalent Interactions

(CH2F2)2 and (SO2)2 are investigated using DFT-D3 computations, and experimental dissociation energies are determined by TDL-IR spectroscopy. DFT-D3 dramatically improves over uncorrected DFT.

scholarly journals On the Proton-Bound Noble Gas Dimers (Ng-H-Ng)+ and (Ng-H-Ng')+ (Ng, Ng'= He-Xe): Relationships betweenStructure, Stability, and Bonding Character

Molecules ◽  
2021 ◽  
Vol 26 (5) ◽  
pp. 1305
Author(s):  
Stefano Borocci ◽  
Felice Grandinetti ◽  
Nico Sanna
Keyword(s):  
Theoretical Calculations ◽  
Noble Gas ◽  
Structure Stability ◽  
Covalent Bonds ◽  
Dissociation Energies ◽  
Non Covalent Interactions ◽  
The Difference ◽  
Noble Gas Dimers ◽  
Covalent Interactions ◽  
Cluster Level

The structure, stability, and bonding character of fifteen (Ng-H-Ng)+ and (Ng-H-Ng')+ (Ng, Ng' = He-Xe) compounds were explored by theoretical calculations performed at the coupled cluster level of theory. The nature of the stabilizing interactions was, in particular, assayed using a method recently proposed by the authors to classify the chemical bonds involving the noble-gas atoms. The bond distances and dissociation energies of the investigated ions fall in rather large intervals, and follow regular periodic trends, clearly referable to the difference between the proton affinity (PA) of the various Ng and Ng'. These variations are nicely correlated with the bonding situation of the (Ng-H-Ng)+ and (Ng-H-Ng')+. The Ng-H and Ng'-H contacts range, in fact, between strong covalent bonds to weak, non-covalent interactions, and their regular variability clearly illustrates the peculiar capability of the noble gases to undergo interactions covering the entire spectrum of the chemical bond.

Lewis base controlled supramolecular architectures via non-covalent interactions of dioxomolybdenum(vi) complexes with an ONS donor ligand: DFT calculations and biological study

2015 ◽  
Vol 39 (4) ◽  
pp. 2778-2794 ◽  
Author(s):  
Debanjana Biswal ◽  
Nikhil Ranjan Pramanik ◽  
Syamal Chakrabarti ◽  
Nirmalya Chakraborty ◽  
Krishnendu Acharya ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Lewis Base ◽  
Biological Study ◽  
Donor Ligand ◽  
Supramolecular Architectures ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Fascinating supramolecular frameworks of Mo(vi) complexes.

scholarly journals Supramolecular interactions between catalytic species allow rational control over reaction kinetics

2019 ◽  
Vol 10 (39) ◽  
pp. 9115-9124 ◽  
Author(s):  
Abraham J. P. Teunissen ◽  
Tim F. E. Paffen ◽  
Ivo A. W. Filot ◽  
Menno D. Lanting ◽  
Roy J. C. van der Haas ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Reaction Kinetics ◽  
Phase Transfer ◽  
Supramolecular Interactions ◽  
Two Phase ◽  
Phase Transfer Catalysts ◽  
System P ◽  
Non Covalent Interactions ◽  
Rational Control ◽  
Covalent Interactions

The non-covalent interactions between two phase-transfer catalysts allow tuning of reaction kinetics from bimolecular, to pseudo 0th order, to sigmoidal. Kinetic models and DFT calculations are used to obtain detailed insight in the system.

Computational insight into the cooperative role of non-covalent interactions in the aza-Henry reaction catalyzed by quinine derivatives: mechanism and enantioselectivity

2016 ◽  
Vol 14 (40) ◽  
pp. 9588-9597 ◽  
Author(s):  
Yunsheng Xue ◽  
Yuhui Wang ◽  
Zhongyan Cao ◽  
Jian Zhou ◽  
Zhao-Xu Chen
Keyword(s):  
Hydrogen Bonding ◽  
Dft Calculations ◽  
Ion Pair ◽  
Henry Reaction ◽  
Brönsted Acid ◽  
Non Covalent Interactions ◽  
Dual Activation ◽  
Covalent Interactions ◽  
Insight Into

DFT calculations reveal the viability of the two possible ion pair-hydrogen bonding and Brønsted acid-hydrogen bonding dual activation modes.

Influence of Non-Covalent Interactions in the Exo- and Regioselectivity of Aza-Diels–Alder Reactions: Experimental and DFT Calculations

2019 ◽  
Vol 84 (17) ◽  
pp. 10825-10831 ◽  
Author(s):  
Sebastián Gallardo-Fuentes ◽  
Nicolás Lezana ◽  
Susan Lühr ◽  
Antonio Galdámez ◽  
Marcelo Vilches-Herrera
Keyword(s):  
Dft Calculations ◽  
Diels Alder ◽  
Non Covalent Interactions ◽  
Covalent Interactions

A combined experimental and computational study of supramolecular assemblies in ternary copper(ii) complexes with a tetradentate N4donor Schiff base and halides

RSC Advances ◽  
2014 ◽  
Vol 4 (102) ◽  
pp. 58643-58651 ◽  
Author(s):  
Anik Bhattacharyya ◽  
Prasanta Kumar Bhaumik ◽  
Antonio Bauzá ◽  
Partha Pratim Jana ◽  
Antonio Frontera ◽  
...  
Keyword(s):  
Schiff Base ◽  
Dft Calculations ◽  
Computational Study ◽  
Supramolecular Assemblies ◽  
Schiff Base Complexes ◽  
Molecular Networks ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Three new copper(ii) Schiff base complexes have been prepared and characterized. DFT calculations were employed to estimate the contribution of different non-covalent interactions in the extended supra-molecular networks.

What is the driving force behind molecular triangles and their guests? A quantum chemical perspective about host–guest interactions

2020 ◽  
Vol 22 (34) ◽  
pp. 19213-19222 ◽  
Author(s):  
Glaucio R. Nagurniak ◽  
Maurício J. Piotrowski ◽  
Àlvaro Muñoz-Castro ◽  
João B. S. Cascaldi ◽  
Renato L. T. Parreira ◽  
...  
Keyword(s):  
Chemical Shift ◽  
Dft Calculations ◽  
Quantum Chemical ◽  
Driving Force ◽  
Physical Nature ◽  
Energy Decomposition ◽  
Non Covalent Interactions ◽  
Covalent Interactions ◽  
Nuclear Independent Chemical Shift

The physical nature of host–guest interactions occurring between molecular triangles and linear anions was explored using DFT calculations combined with energy decomposition analyses, nuclear independent chemical shift, and non-covalent interactions.

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