Synthesis, spectral and single crystal X-ray diffraction studies of novel O-(Carboalkoxy)methyl oxime ethers of 3-alkyl and 3,5-dialkyl-1-methyl-2,6-diphenylpiperidin-4-ones

Pillai, M. Velayutham; Rajeswari, K.; Vidhyasagar, T.

doi:10.1016/j.molstruc.2014.07.030

Cited by 3 publications

(1 citation statement)

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“…The various parameters, and properties such as optimized geometry, HOMO-LUMO visualization and their energy gap, ionization potential, electron affinity, global hardness, chemical potential, global electrophilicity index, Mulliken atomic charges have been calculated. The structural parameters such as bond lengths, bond angles and dihedral angles have been compared with the experimental values obtained from the earlier literature report by us [23].…”

Section: Introductionmentioning

confidence: 99%

Computational Aspects of (E)-O-Carbomethoxy Methyl Oxime Ether of 1,3-Dimethyl-2,6-Diphenylpiperidin-4-One

2019

IJITEE

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Density Functional Theoretical (DFT) studies on the biologically active oxime ether derived from 1,3-dimethyl-2,6-diphenylpiperidin-4-one has been carried out. Various quantum chemical parameters of the molecule viz. molecular geometry, Highest Occupied Molecular Orbital – Lowest Unoccupied Molecular Orbital (HOMO–LUMO) energies, Non-Linear Optical (NLO) properties, Mulliken atomic charge distribution were obtained theoretically and compared with the single crystal data. An insight into the structure and property correlation revealed the probable behavior of the molecule studied

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Section: Introductionmentioning

confidence: 99%