Analysis of Molecular Orbital Properties of SF₆ with Density Functional Theory (DFT)

Quantum mechanical studies of p-azoxyanisole and identification of its electro-optic activity

“…No imaginary frequency was observed, it means that the structure is rightfully optimized and is stable. 26…”

“…No imaginary frequency was observed, it means that the structure is rightfully optimized and is stable. 26 After optimizing the PAA liquid crystal molecule, we observe that although there is no visible difference in the geometry of the molecule, the bond length and bond angle between atoms change slightly with different basis sets and functionals. The data on bond length and bond angle alterations are included in Tables S1 to S6 (ESI †).…”

Aggregation in Aqueous Solutions of 2-(Tetrafluoro(trifluoromethyl)-λ6-sulfanyl-ethan-1-ol (CF3SF4-ethanol)): A Comparison with Aqueous Trifluoroethanol and Hexafluoroisopropanol Using Molecular Dynamics Simulations and Dynamic Light Scattering Experiments

“…B3LYP, a commonly used functional for small organic molecules, ,,− provided reasonable accuracy for energies compared to other functionals . With SF 6 , B3LYP has been shown to capture more essential vibrational and energetic properties in comparison with the CCSD and B3PW91 methods. , Dunning’s large quadruple-zeta basis set supplies additional polarization functions for both hydrogen and heavy atoms, a feature that is essential for modeling S–F bonds in a hypervalent environment. , This basis set provides additional flexibility for the construction of valence orbitals near the infinite basis set limit. Furthermore, previous studies have demonstrated that the QZ basis set supplies more accurate S–F bond lengths than the DZ or TZ basis sets in combination with the B3LYP functional …”

“… 32 With SF 6 , B3LYP has been shown to capture more essential vibrational and energetic properties in comparison with the CCSD and B3PW91 methods. 41 , 42 Dunning’s large quadruple-zeta basis set 33 supplies additional polarization functions for both hydrogen and heavy atoms, a feature that is essential for modeling S–F bonds in a hypervalent environment. 41 , 42 This basis set provides additional flexibility for the construction of valence orbitals near the infinite basis set limit.…”

“…Furthermore, previous studies have demonstrated that the QZ basis set supplies more accurate S−F bond lengths than the DZ or TZ basis sets in combination with the B3LYP functional. 42 Charges and dipole moments were computed using the RESP 35 protocol with the PBE0 functional in conjunction with Jensen's polarization consistent pc-3 basis set. 36 The PBE0 density functional provided excellent polarization 37 and dipole moments 32 necessary to model charges.…”