Dataset Information

Nature of the Interaction of Pyridines with OCS. A Theoretical Investigation.

ABSTRACT: Ab initio calculations were carried out to investigate the interaction between para-substituted pyridines (X-C5H4N, X=NH2, CH3, H, CN, NO2) and OCS. Three stable structures of pyridine.OCS complexes were detected at the MP2=full/aug-cc-pVDZ level. The A structure is characterized by N…S chalcogen bonds and has binding energies between -9.58 and -12.24 kJ/mol. The B structure is bonded by N…C tetrel bond and has binding energies between -10.78 and -11.81 kJ/mol. The C structure is characterized by ?-interaction and has binding energies between -10.76 and -13.33 kJ/mol. The properties of the systems were analyzed by AIM, NBO, and SAPT calculations. The role of the electrostatic potential of the pyridines on the properties of the systems is outlined. The frequency shift of relevant vibrational modes is analyzed.

SUBMITTER: Bhattarai S

PROVIDER: S-EPMC7024555 | biostudies-literature | 2020 Jan

REPOSITORIES: biostudies-literature

ACCESS DATA

Publications

Nature of the Interaction of Pyridines with OCS. A Theoretical Investigation.

Bhattarai Sumitra S Sutradhar Dipankar D Chandra Asit K AK Zeegers-Huyskens Therese T

Molecules (Basel, Switzerland) 20200119 2

Ab initio calculations were carried out to investigate the interaction between para-substituted pyridines (X-C5H4N, X=NH2, CH3, H, CN, NO2) and OCS. Three stable structures of pyridine.OCS complexes were detected at the MP2=full/aug-cc-pVDZ level. The A structure is characterized by N…S chalcogen bonds and has binding energies between -9.58 and -12.24 kJ/mol. The B structure is bonded by N…C tetrel bond and has binding e ...[more]

PMID: 31963861

Similar Datasets

Project description:On the basis of a detailed model of yeast glycolysis, the effect of intercellular dynamics is analysed theoretically. The model includes the main steps of anaerobic glycolysis, and the production of ethanol and glycerol. Transmembrane diffusion of acetaldehyde is included, since it has been hypothesized that this substance mediates the interaction. Depending on the kinetic parameter, the single-cell model shows both stationary and oscillatory behaviour. This agrees with experimental data with respect to metabolite concentrations and phase shifts. The inclusion of intercellular coupling leads to a variety of dynamical modes, such as synchronous oscillations, and different kinds of asynchronous behavior. These oscillations can co-exist, leading to bi- and tri-rhythmicity. The corresponding parameter regions have been identified by a bifurcation analysis. The oscillatory dynamics of synchronized cell populations are investigated by calculating the phase responses to acetaldehyde pulses. Simulations are performed with respect to the synchronization of two subpopulations that are oscillating out of phase before mixing. The effect of the various process on synchronization is characterized quantitatively. While continuous exchange of acetaldehyde might synchronize the oscillations for appropriate sets of parameter values, the calculated synchronization time is longer than that observed experimentally. It is concluded either that addition to the transmembrane exchange of acetaldehyde, other processes may contribute to intercellular coupling, or that intracellular regulator feedback plays a role in the acceleration of the synchronization. for appropriate sets of parameter values, the calculated synchronization time is longer than that observed experimentally. It is concluded either that addition to the transmembrane exchange of acetaldehyde, other processes may contribute to intercellular coupling, or that intracellular regulator feedback plays a role in the acceleration of the synchronization.

Dataset Information

Nature of the Interaction of Pyridines with OCS. A Theoretical Investigation.

Publications

Nature of the Interaction of Pyridines with OCS. A Theoretical Investigation.

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets