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).

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.

Spin–orbit corrections to NMR shielding constants from density functional theory. How important are the two-electron terms?

1998 ◽  
Vol 296 (1-2) ◽  
pp. 93-104 ◽  
Author(s):  
O.L. Malkina ◽  
B. Schimmelpfennig ◽  
M. Kaupp ◽  
B.A. Hess ◽  
P. Chandra ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Spin Orbit ◽  
Functional Theory ◽  
Shielding Constants

B-DNA model systems in non-terran bio-solvents: implications for structure, stability and replication

2017 ◽  
Vol 19 (26) ◽  
pp. 16969-16978 ◽  
Author(s):  
Trevor A. Hamlin ◽  
Jordi Poater ◽  
Célia Fonseca Guerra ◽  
F. Matthias Bickelhaupt
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Model Systems ◽  
Structure Stability ◽  
Implicit Solvation ◽  
Base Pairs ◽  
Functional Theory ◽  
Dna Base ◽  
Dna Base Pairs

We have computationally analyzed a comprehensive series of Watson–Crick and mismatched B-DNA base pairs, in the gas phase and in several solvents, including toluene, chloroform, ammonia, methanol and water, using dispersion-corrected density functional theory and implicit solvation.

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