Author(s): Chen S; Taing H; Ahmida M; He HY; Carr A; Muchall HM; Eichhorn SH;

Thermotropic ionic liquid crystals have remained a relatively little studied group of materials despite their many potential applications as anisotropic ionic liquids and charge (ion and electron/hole) transporting materials. Particularly rare are core charged discotic liquid crystals because their synthesis is usually more involved, and their molecular d ...

Article GUID: 39315415

Author(s): Kamya PR; Muchall HM;

We have evaluated the performance of three (TD-)DFT functionals with the 6-31+G(d,p) basis set for the reproduction of experimental geometries, vertical ionization potentials, and low excitation energies of a selection of [2.2] and [3.3]paracyclophanes. Overall, (TD-)BH& H outperforms both (TD-)B3LYP and (TD-)PBE0. Some shortcomings are shown by B3LYP ...

Article GUID: 19055395

Author(s): Ivanova EV; Muchall HM;

We present a computational study on the concerted hydrolysis of several classes of N-sulfinylamines of generic formula R-N-S-O, such as the -amines themselves (R-NSO), -hydrazines (R-NH-NSO), -hydrazides (R-CO-NH-NSO) and -amides (R-CO-NSO), as these species are known to possess a wide range of hydrolytic reactivity. Two possible mechanisms of hydrolysis, ...

Article GUID: 21428403

Author(s): Kamya PR; Muchall HM;

Calculated electron densities from PBE0/6-31+G(d,p) were analyzed with respect to the hydrogen bonding within a nucleic acid base pair and the p-stacking between sets of base pairs. From published X-ray crystallographic data, base pairs were isolated from a total of 11 DNA and RNA duplexes, and their experimental geometry was maintained throughout the ana ...

Article GUID: 21721560

Author(s): Zhang L; Muchall HM; Peslherbe GH;

The ground-state equilibrium geometries, electronic structures and vertical excitation energies of methyl- and methoxyl-substituted phenol radical cations and phenoxyl radicals have been investigated using time-dependent density-functional theory (namely TD-B3LYP) and complete-active-space second-order perturbation theory (CASPT2). The "anomalous" large r ...

Article GUID: 23216064