Stereochemical features have a profound impact on a variety of molecular properties, such
as chemical reactivity and catalytic, biological, and pharmacological activities. In light of the …

In the early 2000s, the first articles regarding the calculation of NMR parameters for natural
products appeared in the literature. Since then, modelling 1H and 13C chemical shifts and …

We present here a review of currently available methods for the calculation of indirect
nuclear spin–spin coupling constants, discussing some of the questions and difficulties …

Nuclear magnetic resonance (NMR) is widely employed for investigating a range of
important issues from the determination of novel molecular structures in inorganic, organic …

The indirect nuclear spin–spin coupling constants of C 2 H 4, CH 2 NH, CH 2 O, and CH 2 S
were investigated by means of correlated ab initio calculations at the level of the second …

Background: Quantum mechanical simulations of chiroptical properties, such as electronic
circular dichroism (ECD), optical rotation (OR), and vibrational circular dichroism (VCD) …

Our aim is to examine the recent experimental and theoretical research involving the nuclear
spin–spin coupling tensor, the indirect coupling mediated by the electronic structure, JMN …

Abstract Blennolides A–G (2–8), seven unusual chromanones, were isolated together with
secalonic acid B (1) from Blennoria sp., an endophytic fungus from Carpobrotus edulis. This …

Recent trends in theoretical calculations of indirect spin–spin coupling constants covering
the period of May 2003–July 2006 are outlined with the emphasis on the currently used …

All four isotropic contributions to the NMR fluorine− fluorine coupling constants (Fermi
contact, FC, spin-dipolar, SD, paramagnetic spin− orbit, PSO, and diamagnetic spin− orbit …