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.

Role of non-covalent interactions in the supramolecular architectures of mercury(ii) diphenyldithiophosphates: An experimental and theoretical investigation

2021 ◽  
Vol 45 (4) ◽  
pp. 2249-2263
Author(s):  
Pretam Kumar ◽  
Snehasis Banerjee ◽  
Anu Radha ◽  
Tahira Firdoos ◽  
Subash Chandra Sahoo ◽  
...  
Keyword(s):  
Theoretical Investigation ◽  
Supramolecular Organization ◽  
Π Interactions ◽  
Supramolecular Architectures ◽  
Non Covalent Interactions ◽  
Covalent Interactions

The H-bond, spodium bond and CH⋯π interactions playing an important role in the supramolecular organization of two mercury(ii) diphenyldithiophosphate complexes have been discussed.

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.

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.

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

scholarly journals Supramolecular Architectures of Nucleic Acid/Peptide Hybrids

2020 ◽  
Vol 21 (24) ◽  
pp. 9458
Author(s):  
Sayuri L. Higashi ◽  
Normazida Rozi ◽  
Sharina Abu Hanifah ◽  
Masato Ikeda
Keyword(s):  
Nucleic Acid ◽  
Nucleic Acids ◽  
Science Research ◽  
Nano Materials ◽  
Supramolecular Architectures ◽  
Research Fields ◽  
Molecular Hybrids ◽  
Non Covalent Interactions ◽  
Covalent Interactions ◽  
Molecular Science

Supramolecular architectures that are built artificially from biomolecules, such as nucleic acids or peptides, with structural hierarchical orders ranging from the molecular to nano-scales have attracted increased attention in molecular science research fields. The engineering of nanostructures with such biomolecule-based supramolecular architectures could offer an opportunity for the development of biocompatible supramolecular (nano)materials. In this review, we highlighted a variety of supramolecular architectures that were assembled from both nucleic acids and peptides through the non-covalent interactions between them or the covalently conjugated molecular hybrids between them.

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