Using dispersion-corrected density functional theory to understand supramolecular binding thermodynamics

2015 ◽  
Vol 51 (10) ◽  
pp. 1764-1774 ◽  
Author(s):  
Jens Antony ◽  
Rebecca Sure ◽  
Stefan Grimme
Keyword(s):  
Density Functional Theory ◽  
Theoretical Approach ◽  
Density Functional ◽  
Supramolecular Complexes ◽  
Structure Model ◽  
Free Energies ◽  
Functional Theory ◽  
Binding Thermodynamics

A recently published theoretical approach employing a nondynamic structure model using dispersion-corrected density functional theory (DFT-D3) to calculate equilibrium free energies of association (Chem. – Eur. J., 2012, 18, 9955–9964) is illustrated by its application to eight supramolecular complexes.

scholarly journals Supramolecular Complexes of Cucurbiturils with Second Group Metal Salts and Hydrates and Histamine

INEOS OPEN ◽  
2021 ◽  
Vol 4 ◽  
Author(s):  
Yu. A. Borisov ◽  
◽  
S. S. Kiselev ◽  
Keyword(s):  
Aqueous Solution ◽  
Density Functional Theory ◽  
Density Functional ◽  
Metal Salts ◽  
Supramolecular Complexes ◽  
Water Molecules ◽  
Functional Theory ◽  
Guest Molecules ◽  
First Time ◽  
Formation Energies

The interaction of cucurbiturils (Q6, Q7, and Q8) with Ca and Ba chlorides and iodides are studied for the first time by density functional theory. The thermodynamic parameters for the formation of host–guest complexes are calculated. The structures of complexes of Q6 and Q7 with one and two guest molecules are established. The energy parameters for the transfer of Be2+ and Ba2+ cations from an aqueous solution into the cavity of Q7 containing n water molecules are defined. The dependences of the formation energies for complexes Q7WnBe2+ and Q7WnBa2+ on the number of water molecules are shown to be parabolic, with the energy minima at n = 5 and n = 6, respectively. It is found that Q7 can form in an aqueous solution supramolecular complexes with protonated histamine (HA) and neutral histamine in the presence of Ca2+ ions.

The influence of substituents and the environment on the NMR shielding constants of supramolecular complexes based on A–T and A–U base pairs

2017 ◽  
Vol 19 (21) ◽  
pp. 13496-13502 ◽  
Author(s):  
Abril C. Castro ◽  
Marcel Swart ◽  
Célia Fonseca Guerra
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Supramolecular Complexes ◽  
Base Pairs ◽  
Functional Theory ◽  
Shielding Constants ◽  
Influence Of Substituents

In the present study, we have theoretically analyzed supramolecular complexes based on the Watson–Crick A–T and A–U base pairs using dispersion-corrected density functional theory (DFT).

Bisoxazoline–copper(I)-catalyzed aziridination of diazoacetate with imines — A DFT study

2010 ◽  
Vol 88 (10) ◽  
pp. 981-990 ◽  
Author(s):  
Qingxi Meng ◽  
Fen Wang ◽  
Ming Li
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Mode I ◽  
Mode Ii ◽  
Free Energies ◽  
Functional Theory ◽  
Carboxylate Complex ◽  
Calculation Results ◽  
Favorable Reaction ◽  
Level Calculation

Density functional theory (DFT) has been used to study bisoxazoline–copper(I)-catalyzed aziridination of diazoacetate with syn-imines or anti-imines. All the intermediates and transition states were optimized completely at the B3LYP/6-31G(d) level. Calculation results confirm that Cu(I)-catalyzed aziridination goes mainly through the catalyst–diazoacetate complex (M1), the copper(I)–carbene intermediate (M2), the copper–carbene–imine complex (M3), and the catalyst–aziridine carboxylate complex (M4). For syn-imines, the reaction mode I (C3–N5 bond attacking the Cu–C1 bond of M2) is more dominant than the reaction mode II (C3–N5 bond attacking the carbene–carbon C1 of M2), and the attack from the si-surface of M2 is prior to the re-surface. For anti-imines, the reaction modes and attacks from the si- or re-surface coexist. The reactivity of syn-imines is stronger than anti-imines. The favorable reaction channel is CA2 → M1b → TS1b → M2 → syn-TS2b → syn-M3b → syn-TS3b → syn-M4b → syn-P2. The dominant product theoretically predicted is of (S,S)-chirality. On the whole, the solvent effect decreases the free energies of the species.

Simultaneous CO2 and SO2 capture by using ionic liquids: a theoretical approach

2017 ◽  
Vol 19 (7) ◽  
pp. 5411-5422 ◽  
Author(s):  
Gregorio García ◽  
Mert Atilhan ◽  
Santiago Aparicio
Keyword(s):  
Density Functional Theory ◽  
Ionic Liquids ◽  
Theoretical Approach ◽  
Density Functional ◽  
Dft Methods ◽  
Functional Theory ◽  
Acidic Gases ◽  
So2 Capture ◽  
Mechanism Of Interaction

Density functional theory (DFT) methods were used to analyze the mechanism of interaction between acidic gases and ionic liquids based on the 1-ethyl-3-methylimidazolium cation coupled with five different anions.

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