Ab initio methods of quantum chemistry are presently routinely and successfully applied to
the study of a vast range of problems of chemical interest. An important aspect of many of …

Very early in the history of NMR spectroscopy it was realised that it had an enormous
potential for studying conformations and configurations in organic compounds. After more …

Ab initio calculations are used to analyze the CH⊙⊙⊙ O interaction between F n H3-n CH
as proton donor and H2O, CH3OH, and H2CO as acceptor. The interaction is quite weak …

The OH covalent bond of conventional hydrogen bonds of the OH⊙⊙⊙ O type undergoes a
lengthening as a result of the complex formation, and the OH stretching frequency shifts to …

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 …

Molecular orbital calculations on methane, acetylene, and HCN in electric fields of various
strengths have been performed at the HF/D95** level. The molecules were oriented in the …

In a review published in 2000 Hobza and Havlas coined the expression 'improper, blue-
shifting'to distinguish a type of hydrogen bond which displays characteristics opposite to that …

The combined utility of many one and two dimensional NMR methodologies and DFT-based
theoretical calculations have been exploited to detect the intramolecular hydrogen bond …

The crystal structures of glycine–methanesulfonic acid (1: 1) and glycine–p-toluenesulfonic
acid (1: 1) have been investigated by X-ray diffraction at 293K. They belong to …

Ab initio calculations are used to analyze the effect of C–H⋯ O hydrogen bonding
interactions on the C–H bond length. Methane derivatives, CH4− nXn (where n= 1, 2, 3 for …