Abstract
A surprising synthesis of 3-acetyl-6-chloro-2-methyl-4-phenylquinoline
has been attained through convenient and efficient one-pot condensation
of 3-chlorobenzophenone and acetylacetone. Its structure was elucidated
by spectral data, X-ray diffraction studies and also investigated using
density functional theory (DFT). Optimized geometry was obtained by
performing DFT calculations at B3LYP level of theory and 6311+G (d,p)
basis set. Frontier molecular orbital analysis has been executed at
B3LYP/6-311+G(d,p) level of theory. The global reactivity parameters
were explored using the energy of frontier molecular orbitals. Natural
bond orbital analysis has been carried out at B3LYP/6-311+G(d,p) level
of theory to discover hyper conjugative interaction and stability of the title
molecule. Moreover, the product showed the reverse urease inhibition
activity.
MUHAMMAD ASLAM, ZAHRA NOREEN, AMINA ASGHAR, ABRAR HUSSAIN, RASHAD MEHMOOD, MUHAMMAD USMAN KHAN, KAYNAT SALEEM, MUHAMMAD TAHIR HUSSAIN, ASMA CHAUDHARY. (2018) One-pot unusual synthesis and DFT studies of 3-acetyl-6-chloro-2-methyl-4- phenylquinoline and its unusual urease enhancement activity, Biologia – Journal of Biological Society of Pakistan, Volume 64 (II), Volume 64 (II).
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