Hyperconjugative π → σ*CF Interactions Stabilize the Enol Form of Perfluorinated Cyclic Keto–Enol Systems

Theoretical study of the effects of substituent and quadrupole moment on π-π stacking interactions with coronene

Stability of the π-π stacking interactions in the Ben||substituted-coronene and HFBen||substituted-coronene complexes was studied using the computational quantum chemistry methods (where Ben and HFBen are benzene and hexaflourobenzene, || denotes π-π stacking interaction, substituted-coronene is coronene molecule which substituted with four X groups, and X= NH2, CH3, OH, H, F, CF3, CN and NO). ...

Newly characterized interaction stabilizes DNA structure: oligoethylene glycols stabilize G-quadruplexes CH–π interactions

Oligoethylene glycols are used as crowding agents in experiments that aim to understand the effects of intracellular environments on DNAs. Moreover, DNAs with covalently attached oligoethylene glycols are used as cargo carriers for drug delivery systems. To investigate how oligoethylene glycols interact with DNAs, we incorporated deoxythymidine modified with oligoethylene glycols of different l...

Effects of Structure and Partially Localization of the π Electron Clouds of Single-Walled Carbon Nanotubes on the Cation-π Interactions

A C102H30 graphene sheet has been rolled up to construct Single-Walled Carbon NanoTube Fragments (SWCNTFs) as parts of armchair carbon nanotubes by computational quantum chemistry methods. Non-covalent cation-π interactions of the Na+ cation on the central rings of SWCNTFs have investigated. The binding energies of the Na+-SWCNTF complexes versus ...

Does J / ψ → π + π − fix the Electromagnetic Form Factor

Modeling systems with π-π interactions using the Hartree-Fock method with an empirical dispersion correction.

The accuracy of the Hartree-Fock method with an empirical dispersion correction, HF-D3, to model interaction energies and locate constrained minimum geometries is tested against more conventional correlation methods, such as second-order perturbation theory and coupled cluster theory, and against the sophisticated effective fragment potential model. HF-D3 was applied to substituted-benzene dime...