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Crystal structure, Hirshfeld surface analysis and DFT studies of 2-(2,3-di-hydro-1H-perimidin-2-yl)phenol.

ABSTRACT: The asymmetric unit of the title compound, C17H14N2O, contains two independent mol-ecules each consisting of perimidine and phenol units. The tricyclic perimidine units contain naphthalene ring systems and non-planar C4N2 rings adopting envelope conformations with the C atoms of the NCN groups hinged by 44.11 (7) and 48.50 (6)° with respect to the best planes of the other five atoms. Intra-molecular O-H⋯N hydrogen bonds may help to consolidate the mol-ecular conformations. The two independent mol-ecules are linked through an N-H⋯O hydrogen bond. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (52.9%) and H⋯C/C⋯H (39.5%) inter-actions. Hydrogen bonding and van der Waals inter-actions are the dominant inter-actions in the crystal packing. Density functional theory (DFT) optimized structures at the B3LYP/ 6-311 G(d,p) level are compared with the experimentally determined mol-ecular structure in the solid state. The HOMO-LUMO behaviour was elucidated to determine the energy gap.

SUBMITTER: Daouda B 

PROVIDER: S-EPMC7273993 | biostudies-literature | 2020 Jun

REPOSITORIES: biostudies-literature

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Risk management models in netball.

Otago L L   Brown L L  

Journal of science and medicine in sport 20030601 2

Risk management strategies have been used in a wide range of sports. Many issues involved in the implementation of risk management models in sport have not been investigated especially the sport specific and location specific nature of such models. The aim of this study was to ascertain the usefulness of Occupational Health & Safety risk management (RM) models in a mainly voluntary sporting organisation and to investigate the requirements of a netball population in developing "user friendly" ris  ...[more]

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