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

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.

scholarly journals A probe of steric ligand substituent effects on the spin crossover of Fe(ii) complexes

2017 ◽  
Vol 4 (8) ◽  
pp. 1374-1383 ◽  
Author(s):  
C. Bartual-Murgui ◽  
S. Vela ◽  
M. Darawsheh ◽  
R. Diego ◽  
S. J. Teat ◽  
...  
Keyword(s):  
Spin Crossover ◽  
Substituent Effects ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Ligand substituents modulate the SCO temperature of Fe(ii) complexes through intramolecular non-covalent interactions.

scholarly journals Symmetry-Adapted Perturbation Theory Decomposition of the Reaction Force: Insights into Substituent Effects Involved in Hemiacetal Formation Mechanisms

2019 ◽  
Author(s):  
Wallace Derricotte
Keyword(s):  
Perturbation Theory ◽  
Functional Group ◽  
Reaction Force ◽  
Substituent Effects ◽  
Formation Mechanisms ◽  
Lower Activation ◽  
Non Covalent Interactions ◽  
Force Components ◽  
Covalent Interactions ◽  
Lower Activation Energy

<div>The decomposition of the reaction force based on symmetry-adapted perturbation theory (SAPT) has been proposed. This approach was used to investigate the subtituent effects along the reaction coordinate pathway for the hemiacetal formation mechanism between methanol and substituted aldehydes of the form CX<sub>3</sub>CHO (X = H, F, Cl, and Br), providing a quantitative evaluation of the reaction-driving and reaction-retarding force components. Our results highlight the importance of more favorable electrostatic and induction effects in the reactions involving halogenated aldehydes that leads to lower activation energy barriers. These substituent effects are further elucidated by applying the functional-group partition of symmetry-adapted</div><div>perturbation theory (F-SAPT). The results show that the reaction is largely driven by favorable direct non-covalent interactions between the CX<sub>3</sub> group on the aldehyde and the OH group on methanol.</div>

scholarly journals Substituent Effects That Control Conjugated Oligomer Conformation through Non-covalent Interactions

2017 ◽  
Vol 139 (14) ◽  
pp. 5164-5174 ◽  
Author(s):  
Seth A. Sharber ◽  
Rom Nath Baral ◽  
Fanny Frausto ◽  
Terry E. Haas ◽  
Peter Müller ◽  
...  
Keyword(s):  
Substituent Effects ◽  
Non Covalent Interactions ◽  
Covalent Interactions

scholarly journals Organotrifluoroborates as attractive self-assembling systems: the case of bifunctional dipotassium phenylene-1,4-bis(trifluoroborate)

2015 ◽  
Vol 44 (45) ◽  
pp. 19447-19450 ◽  
Author(s):  
Aurelia Falcicchio ◽  
Sten O. Nilsson Lill ◽  
Filippo M. Perna ◽  
Antonio Salomone ◽  
Donato I. Coppi ◽  
...  
Keyword(s):  
Computational Chemistry ◽  
Self Assembly ◽  
X Ray ◽  
Dipotassium Salt ◽  
X Ray Crystallography ◽  
Self Assembling ◽  
Non Covalent Interactions ◽  
Covalent Interactions

A multitude of non-covalent interactions, investigated by X-ray crystallography and computational chemistry techniques, proved to be responsible of the spontaneous self-assembly of a bis(trifluoroborate) dipotassium salt.

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