Pseudorotation in pyrrolidine: rotational coherence spectroscopy and ab initio calculations of a large amplitude intramolecular motion.

The Influence of Cation-π Interactions on the Strength and Nature of Intramolecular O...H Hydrogen Bond in Orthohydroxy Benzaldehyde Compound

The influence of cation-π interactions on the strength and nature of intramolecular O...H hydrogen bond has been investigated by quantum chemical calculations in orthohydroxy benzaldehyde (HBA) compound. Ab initio calculations have been performed at MP2/6-311++G** level of theory. Vibrational frequencies and physical properties such as chemical potential and chemical hardness of these compounds...

AB Initio Calculations of NMR Spectra for H20114C9N4 As A New Nanosemiconductor Molecule

BCN compounds have been researched theoretically and experimentally widely. In this paper, weintroduce the theoretical prediction of ternary B-C-N compounds. NMR spectroscopy was employedextensively to study these ternary nanostructures. We discuss the utilization of chemical shiftinformation as well as ab initio calculations of nuclear shielding for H20134C9N4 structuredetermination. We calcul...

Ab initio vibrational-rotational spectrum of potassium cyanide: KCN. II. Large amplitude motions and rovibrational coupling

Infrared shifts of the water dimer from the fully flexible ab initio HBB2 potential.

We report calculations of the infrared shifts for the water dimer, as obtained from the recent ab initio fully flexible HBB2 potential of Bowman and co-workers. The rovibrational calculations, which formally are 12-dimensional plus overall rotation, were performed within the [6+6]d adiabatic separation which decouples the 'fast' intramolecular modes from the 'slow' intermolecular ones. Apart fr...

Precise ab-initio prediction of terahertz vibrational modes in crystalline systems

We use a combination of experimental THz time-domain spectroscopy and ab-initio density functional perturbative theory to accurately predict the terahertz vibrational spectrum of molecules in the crystalline phase. Our calculations show that distinct vibrational modes found in solid-state materials are best described as phonon modes with strong coupling to the intramolecular degrees of freedom....