Journal
MATERIALS TODAY-PROCEEDINGS
Volume 8, Issue -, Pages 47-56Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.matpr.2019.02.079
Keywords
Geometrical parameters; FT-IR; Raman; C-13 and H-1 NMR; HOMO-LUMO; Mulliken; MEP; Thermal properties
Categories
Ask authors/readers for more resources
The characteristics of (3-chlorophenyl)(3,5-dimethylpiperidin-1-yl) methanone have been investigated with Density Functional Theory based at the B3LYP level and 6-311++ G(d, p) basis set using Gaussian 09W. The theoretical calculations were used to compute geometrical parameters, FT-IR, Raman, C-13 and H-1 NMR for confirming the structure of the molecule. The molecular orbital calculations such as HOMO-LUMO energy gap, Mulliken population analysis and MEP have been calculated to understand the chemical reactivity descriptors, static charge distribution and the electrophilic and nucleophilic reactive sites in the molecule. The thermodynamic parameters such as heat capacity, entropy and enthalpy at different temperatures have been calculated. (c) 2019 Elsevier Ltd. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available