scholarly journals Non covalent interactions stabilizing the chiral dimer of CH2ClF: a rotational study

2019 ◽  
Vol 21 (7) ◽  
pp. 3695-3700 ◽  
Author(s):  
Laura B. Favero ◽  
Assimo Maris ◽  
Sonia Melandri ◽  
Paolo Ottaviani ◽  
Walther Caminati
Keyword(s):  
Spectral Analysis ◽  
Gas Phase ◽  
Rotational Spectroscopy ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Two C–H⋯Cl–C and one C–H⋯F–C bonds stabilize (by 5.9 kJ mol−1) the dimer of chlorofluoromethane observed by rotational spectroscopy in the gas phase. The spectral analysis is complicated by the quadrupolar effects of the two nonequivalent Cl nuclei.

NON COVALENT INTERACTIONS IN LARGE DIAMONDOID DIMERS IN THE GAS PHASE - A MICROWAVE STUDY

2017 ◽  
Author(s):  
Cristobal Perez ◽  
Melanie Schnell ◽  
Peter Schreiner ◽  
Norbert Mitzel ◽  
Yury Vishnevskiy ◽  
...  
Keyword(s):  
Gas Phase ◽  
Non Covalent Interactions ◽  
Covalent Interactions

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 Rotational Spectroscopy Meets Quantum Chemistry for Analyzing Substituent Effects on Non-Covalent Interactions: The Case of the Trifluoroacetophenone-Water Complex

Molecules ◽  
2020 ◽  
Vol 25 (21) ◽  
pp. 4899
Author(s):  
Juncheng Lei ◽  
Silvia Alessandrini ◽  
Junhua Chen ◽  
Yang Zheng ◽  
Lorenzo Spada ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Substituent Effects ◽  
Equilibrium Structure ◽  
Proton Donor ◽  
Rotational Spectroscopy ◽  
Donor And Acceptor ◽  
Analogous Complex ◽  
Non Covalent Interactions ◽  
Covalent Interactions

The most stable isomer of the 1:1 complex formed by 2,2,2-trifluoroacetophenone and water has been characterized by combining rotational spectroscopy in supersonic expansion and state-of-the-art quantum-chemical computations. In the observed isomer, water plays the double role of proton donor and acceptor, thus forming a seven-membered ring with 2,2,2-trifluoroacetophenone. Accurate intermolecular parameters featuring one classical O-H···O hydrogen bond and one weak C-H···O hydrogen bond have been determined by means of a semi-experimental approach for equilibrium structure. Furthermore, insights on the nature of the established non-covalent interactions have been unveiled by means of different bond analyses. The comparison with the analogous complex formed by acetophenone with water points out the remarkable role played by fluorine atoms in tuning non-covalent interactions.

Tetrel, pnictogen and chalcogen bonds identified in the gas phase before they had names: a systematic look at non-covalent interactions

2017 ◽  
Vol 19 (23) ◽  
pp. 14884-14896 ◽  
Author(s):  
Anthony C. Legon
Keyword(s):  
Gas Phase ◽  
Non Covalent Interactions ◽  
Covalent Interactions ◽  
Bonded Complexes

Tetrel, pnictogen and chalcogen-bonded complexes: old bonds but new names.

scholarly journals Ability of B12N12 fullerènes like nano-cage for sensing and improving the antioxidant activity of juglone and its derivative: DFT investigation

2021 ◽  
Author(s):  
Vincent de Paul Zoua ◽  
Aymard Fouegue ◽  
Désiré Mama ◽  
Julius Ghogomu ◽  
Rahman Abdoul Ntieche
Keyword(s):  
Gas Phase ◽  
Density Functional ◽  
Nbo Analysis ◽  
Hydrogen Atom Transfer ◽  
Carbonyl Groups ◽  
Functional Theory ◽  
Non Covalent Interactions ◽  
A Charge ◽  
Covalent Interactions ◽  
Theoretical Results

Density functional theory (DFT) calculations were adopted in this work to investigate the ability of the B12N12 fullerene like nano-cage for sensing juglone (Jug) and one of its derivative (Jug-OH) using DFT based methods in gas phase, pentyl ethanoate (PE) and water. Results showed that B12N12 is able to adsorbed Jug preferentially by binding to one of the O-atom of its carbonyl groups. Based on NBO analysis, a charge transfer from the oxygen atoms of Jug and Jug-OH to the anti-bonding orbital of B was revealed. QTAIM analysis showed that the B12N12-Jug and B12N12-Jug-OH complexes are stabilized by a partially covalent B-O bond in addition to attractive non covalent interactions. The ability of Jug, Jug-OH as well as their complexes A and A-OH to scavenge radicals has been investigated via the usual hydrogen atom transfer (HAT) mechanism in the three media of study previously stated. Theoretical results revealed that in PE and water, the complexes are better antioxidant than Jug and Jug-OH. These results provide fundamental knowledge for the development of new antioxidant delivery careers.

scholarly journals The Hydrogen Bond, the Halogen Bond and Rotational Spectroscopy: A Personal Retrospective

2019 ◽  
Vol 100 (1) ◽  
pp. 191-202
Author(s):  
Anthony Legon
Keyword(s):  
Hydrogen Bond ◽  
Experimental Work ◽  
Research Group ◽  
Halogen Bond ◽  
Rotational Spectroscopy ◽  
Non Covalent Interactions ◽  
Covalent Interactions

AbstractThis article is a personal, chronological account of experimental work carried out on the hydrogen bond, the halogen bond and other non-covalent interactions by my research group using (mainly) rotational spectroscopy since 1974. It is not intended to be comprehensive, and therefore does not include contributions made by many groups in the last 40 years or so.

Unraveling non-covalent interactions within flexible biomolecules: from electron density topology to gas phase spectroscopy

2014 ◽  
Vol 16 (21) ◽  
pp. 9876 ◽  
Author(s):  
R. Chaudret ◽  
B. de Courcy ◽  
J. Contreras-García ◽  
E. Gloaguen ◽  
A. Zehnacker-Rentien ◽  
...  
Keyword(s):  
Gas Phase ◽  
Electron Density ◽  
Electron Density Topology ◽  
Density Topology ◽  
Non Covalent Interactions ◽  
Gas Phase Spectroscopy ◽  
Covalent Interactions

scholarly journals Dynamic chiral self-recognition in aromatic dimers of styrene oxide revealed by rotational spectroscopy

2021 ◽  
Vol 4 (1) ◽  
Author(s):  
Sérgio R. Domingos ◽  
Cristóbal Pérez ◽  
Nora M. Kreienborg ◽  
Christian Merten ◽  
Melanie Schnell
Keyword(s):  
Styrene Oxide ◽  
Intermolecular Forces ◽  
Molecular Structures ◽  
Conformational Space ◽  
Rotational Spectroscopy ◽  
Self Recognition ◽  
Quantum Chemistry Calculations ◽  
Conformational Landscape ◽  
Non Covalent Interactions ◽  
Covalent Interactions

AbstractChiral molecular recognition is a pivotal phenomenon in biomolecular science, governed by subtle balances of intermolecular forces that are difficult to quantify. Non-covalent interactions involving aromatic moieties are particularly important in this realm, as recurring motifs in biomolecular aggregation. In this work, we use high-resolution broadband rotational spectroscopy to probe the dynamic conformational landscape enclosing the self-pairing topologies of styrene oxide, a chiral aromatic system. We reach a definite assignment of four homochiral and two heterochiral dimers using auxiliary quantum chemistry calculations as well as structure-solving methods based on experimental isotopic information. A complete picture of the dimer conformational space is obtained, and plausible routes for conformational relaxation are derived. Molecular structures are discussed in terms of conformational flexibility, the concerted effort of weak intermolecular interactions, and their role in the expression of the molecular fit.

Exploring the non-covalent interactions behind the formation of amine–water complexes: The case of the N-allylmethylamine monohydrate

2021 ◽  
Author(s):  
Weslley Guilherme Dias de Paiva Silva ◽  
Tamanna Poonia ◽  
Jennifer van Wijngaarden
Keyword(s):  
Quantum Chemistry ◽  
Rotational Spectroscopy ◽  
Quantum Chemistry Calculations ◽  
Conformational Landscape ◽  
Non Covalent Interactions ◽  
First Time ◽  
Covalent Interactions

The conformational landscape of the monohydrated complex of N-allylmethylamine (AMA–w) was investigated for the first time using rotational spectroscopy from 8–20 GHz and quantum chemistry calculations. From a total of...

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