Aggregation behaviour of amphiphilic cyclodextrins: the nucleation stage by atomistic molecular dynamics simulations

• Giuseppina Raffaini,
• Antonino Mazzaglia and
• Fabio Ganazzoli

Beilstein J. Org. Chem. 2015, 11, 2459–2473, doi:10.3762/bjoc.11.267

• molecules or by dispersion interactions at their lateral surface. We suggest that these aggregates can also form the nucleation stage of larger systems as well as the building blocks of micelles, vesicle, membranes, or generally nanoparticles thus opening new perspectives in the design of aggregates

• (see Table 2 and Supporting Information File 1, Figure S2). The case of Figure 7b has about the same stability, as said before, due to a different combination of dispersion interactions and hydrogen bonds. In this case, in fact, molecule D shows both self-inclusion of a P group and inclusion of another

• interaction of a third molecule (molecule B in Figure 8), interacting with the A and D molecules through dispersion interactions involving a few H groups of the B molecule and the P groups of the A molecule. An even looser interaction with these molecules is shown by the fourth one (molecule C in Figure 8

Co-solvation effect on the binding mode of the α-mangostin/β-cyclodextrin inclusion complex

• Chompoonut Rungnim,
• Sarunya Phunpee,
• Manaschai Kunaseth,
• Supawadee Namuangruk,
• Kanin Rungsardthong,
• Thanyada Rungrotmongkol and
• Uracha Ruktanonchai

Beilstein J. Org. Chem. 2015, 11, 2306–2317, doi:10.3762/bjoc.11.251

• on a modified linear response to treat electrostatic interactions with an empirical term treating the dispersion interactions. In this work, the ΔGsolv was considered as polar and non-polar solvation terms. The polar solvation term is evaluated from the Poisson–Boltzmann (PB) solvation method which

A comprehensive study of olefin metathesis catalyzed by Ru-based catalysts

• Albert Poater and
• Luigi Cavallo

Beilstein J. Org. Chem. 2015, 11, 1767–1780, doi:10.3762/bjoc.11.192

• change the functional for the solvent calculations, despite knowing that the dispersion interactions can occur [68][69][70][71][72][73]. However, here we consider that the qualitative comparison between the set of studied catalysts and even the quantitative trends (side/bottom) should not be affected by

Cation affinity numbers of Lewis bases

• Christoph Lindner,
• Raman Tandon,
• Boris Maryasin,
• Evgeny Larionov and
• Hendrik Zipse

Beilstein J. Org. Chem. 2012, 8, 1406–1442, doi:10.3762/bjoc.8.163

• Lewis base as well as the cationic adduct (LB+-methyl, LB+-benzhydryl, LB+-trityl, LB+-MOSCA, LB+-acetyl). Unfortunately, the actual conformational rank depends on the used level of theory, especially if dispersion interactions play an important role. This problem will gain more relevance when the

The interplay of configuration and conformation in helical perylenequinones: Insights from chirality induction in liquid crystals and calculations

• Elisa Frezza,
• Silvia Pieraccini,
• Stefania Mazzini,
• Alberta Ferrarini and
• Gian Piero Spada

Beilstein J. Org. Chem. 2012, 8, 155–163, doi:10.3762/bjoc.8.16

• for the treatment of dispersion interactions, and by augmenting the basis set with diffuse functions. Experimental Helical twisting power measurement Cholesteric pitch and handedness were obtained at T = 298 K by using the lens version of the Grandjean–Cano method [38][39]. The commercially available

Accuracy in determining interproton distances using Nuclear Overhauser Effect data from a flexible molecule

• Catharine R. Jones,
• Craig P. Butts and
• Jeremy N. Harvey

Beilstein J. Org. Chem. 2011, 7, 145–150, doi:10.3762/bjoc.7.20

• energies. At the LCCSD(T0) level of theory, relative electronic energies of 0.07, 0.03, 0.09 and 0.00 kJ/mol, respectively, are obtained. The better description of dispersion interactions stabilises the more compact gauche conformers as expected. LPNO-CEPA-1/cc-pVTZ calculations, yield relative energies of

Chiral amplification in a cyanobiphenyl nematic liquid crystal doped with helicene-like derivatives

• Alberta Ferrarini,
• Silvia Pieraccini,
• Stefano Masiero and
• Gian Piero Spada

Beilstein J. Org. Chem. 2009, 5, No. 50, doi:10.3762/bjoc.5.50

• the larger dimensions of the [4]helicene quinone derivatives, which possess a wider extension of aromatic rings, capable of establishing stronger dispersion interactions with the host molecules. As to the effect of substituents, we can compare the results obtained for the pairs 1–2, 3–4, and 7–8