Anion–π interactions influence pK_a values

• Christopher J. Cadman and
• Anna K. Croft

Beilstein J. Org. Chem. 2011, 7, 320–328, doi:10.3762/bjoc.7.42

• Supporting Information File 1. Discussion Intermolecular effects on molecules are widely recognised as being important in both binding and reactions, with solvent effects being the classic example of the latter. The effects of solvation on reactive intermediates can change the outcome of a reaction

• in this solvent mixture. Solvent effects will nevertheless impact upon the pKa calculated, therefore pKa values derived from compounds in binary solvent systems are represented with a prime symbol (') indicating the pKa values are not measured in pure water. Solvents can affect the properties of

The intriguing modeling of cis–trans selectivity in ruthenium-catalyzed olefin metathesis

• Naeimeh Bahri-Laleh,
• Raffaele Credendino and
• Luigi Cavallo

Beilstein J. Org. Chem. 2011, 7, 40–45, doi:10.3762/bjoc.7.7

• is reasonably favored over TS2-trans also with the M06 functional. It is the inclusion of the vibrational/entropic part that makes the M06 cis- and trans transition states of similar energy, (compare the ΔE≠cis–trans and ΔG≠cis–trans values in the gas-phase in Table 1). Inclusion of solvent effects

The catalytic performance of Ru–NHC alkylidene complexes: PCy₃ versus pyridine as the dissociating ligand

• Stefan Krehl,
• Diana Geißler,
• Sylvia Hauke,
• Oliver Kunz,
• Lucia Staude and
• Bernd Schmidt

Beilstein J. Org. Chem. 2010, 6, 1188–1198, doi:10.3762/bjoc.6.136

• ligand is protonated under these conditions which would result in a higher amount of the catalytically active 14-electron species. This interpretation is corroborated by the kinetic data obtained by Adjiman, Taylor et al. in their original investigation on solvent effects [49]. Next, we were interested

Intramolecular hydroxycarbene C–H-insertion: The curious case of (o-methoxyphenyl)hydroxycarbene

• Dennis Gerbig,
• David Ley,
• Hans Peter Reisenauer and
• Peter R. Schreiner

Beilstein J. Org. Chem. 2010, 6, 1061–1069, doi:10.3762/bjoc.6.121

• singles and doubles as well as perturbative triples and taking into account both valence and core electrons [32][33][34]. Again, cc-pVDZ was used as the basis set (AE-CCSD(T)/cc-pVDZ). For the elucidation of solvent effects, M06-2X/cc-pVDZ-computations with the Polarization Continuum Model [35] (PCM) were

Donor-acceptor substituted phenylethynyltriphenylenes – excited state intramolecular charge transfer, solvatochromic absorption and fluorescence emission

• Ritesh Nandy and
• Sethuraman Sankararaman

Beilstein J. Org. Chem. 2010, 6, 992–1001, doi:10.3762/bjoc.6.112

• these molecules is relatively non-polar and devoid of significant solvent and substituent effects. By contrast, the fluorescence emission bands of 1a–g showed significant substituent and solvent effects. The fluorescence emission spectra of 1a–g in cyclohexane, and DMSO are shown in Figure 2. In

Recognition properties of receptors consisting of imidazole and indole recognition units towards carbohydrates

• Monika Mazik and
• André Hartmann

Beilstein J. Org. Chem. 2010, 6, No. 9, doi:10.3762/bjoc.6.9

• change of the binding model; for a discussion on solvent effects in carbohydrate binding by synthetic receptors, see ref. [56]). The interactions between the β-glucoside 6a and the indole-based receptor 5 in CDCl3 were shown to be strong but less favorable than those with the receptor 4. The best fit of