Title of article
The formation, structure, and electronic properties of Lansoprazol drug and cucurbit [7]urils complex (Theoretical Study)
Author/Authors
al-shammary, hamdia h.jawad university of baghdad - college of science for women - department of chemistry, Iraq , khalaf, waleed madhloom ministry of interior - police college, Iraq
From page
34
To page
39
Abstract
The current study deals with host-guest complex formation between cucurbit [7] urils as host and lansoprazole as guesti using PM3 (semi empirical molecules orbital calculations) also DFT calculations. In this complex, the formation of hydrogen bonding may be occurred through portal oxygen atoms(O2) of cucurbit [7] urils and amine groups (NH 2 )of the drug. The energies of HOMO and LUMO orbital’s have been computed for the host guest complex and its components. The result of the stabilization energy explained a complex formation.
Keywords
host , guest complex , Semiemprical PM3 , DFT calculation , lansoprazol , electronic properties.
Journal title
Baghdad Science Journal
Journal title
Baghdad Science Journal
Record number
2691781
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