Host–guest complexes of mixed glycol-bipyridine cryptands: prediction of ion selectivity by quantum chemical calculations, part V

• Svetlana Begel,
• Ralph Puchta and
• Rudi van Eldik

Beilstein J. Org. Chem. 2013, 9, 1252–1268, doi:10.3762/bjoc.9.142

• ; quantum chemistry; selective ion complexation; Introduction The present report continues a series of contributions from our group dealing with quantum chemical investigations of the selective complexation of alkali and alkaline-earth metal cations by supramolecular species, predominantly cryptands and

Utilizing the σ-complex stability for quantifying reactivity in nucleophilic substitution of aromatic fluorides

• Magnus Liljenberg,
• Tore Brinck,
• Tobias Rein and
• Mats Svensson

Beilstein J. Org. Chem. 2013, 9, 791–799, doi:10.3762/bjoc.9.90

• accuracy since they do not take the relevant TS or solvation into account. Quantum chemistry methods exploring the PES on the other hand can, with sufficient modeling and appropriate level of theory, yield very accurate results and do not rely on predetermined experimental data. However, this procedure is

High-spin intermediates of the photolysis of 2,4,6-triazido-3-chloro-5-fluoropyridine

• Sergei V. Chapyshev,
• Denis V. Korchagin,
• Patrik Neuhaus and
• Wolfram Sander

Beilstein J. Org. Chem. 2013, 9, 733–742, doi:10.3762/bjoc.9.83

• is based on comparison of their zero-field splitting (ZFS) parameters derived from experimental EPR spectra and calculated by quantum chemistry methods. The most accurate theoretical estimations are obtained at the PBE/DZ level of theory, which overestimates the experimental ZFS values of nitrenes by

New reactive intermediates in organic chemistry

• Götz Bucher

Beilstein J. Org. Chem. 2013, 9, 613–614, doi:10.3762/bjoc.9.67

• exponential increase in computing power available to researchers, much of the mechanistic work nowadays is done using the tools of quantum chemistry. In particular, the various flavours of density functional theory have proven valuable in this respect, but high-level correlated methods such as CCSD(T) also

Regio- and stereoselective carbometallation reactions of N-alkynylamides and sulfonamides

• Yury Minko,
• Morgane Pasco,
• Helena Chechik and
• Ilan Marek

Beilstein J. Org. Chem. 2013, 9, 526–532, doi:10.3762/bjoc.9.57

• Yury Minko Morgane Pasco Helena Chechik Ilan Marek The Mallat Family Organic Chemistry Laboratory, Schulich Faculty of Chemistry, and the Lise Meitner-Minerva Center for Computational Quantum Chemistry, Technion – Israel Institute of Technology, Haifa 32000, Israel 10.3762/bjoc.9.57 Abstract The

Recent advances in carbocupration of α-heterosubstituted alkynes

• Ahmad Basheer and
• Ilan Marek

Beilstein J. Org. Chem. 2010, 6, No. 77, doi:10.3762/bjoc.6.77

• Ahmad Basheer Ilan Marek The Mallat Family Laboratory of Organic Chemistry, Schulich Faculty of Chemistry and the Lise Meitner-Minerva Center for Computational Quantum Chemistry, Technion-Israel Institute of Technology, Haifa 32000, Israel 10.3762/bjoc.6.77 Abstract Carbocupration of α