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Theoretical Evaluation and Uv-Vis Studies Of Calix [4] Arene Derivatives as
Molecular Receptor for Paracetamol and Amphetamine
Nur Syaimaa Hanisah Binti Ali
Supervisor: Dr. Maisara Binti Abdul Kadir
Bachelor of Science (Chemical Sciences)
School of Fundamental Science
Calix[4]arene is a bowl-shaped structure that allows accommodation or allocation of
any guest molecules within the cavity by hydrogen bonding. By taking the advantage
of calix[4]arene, this research focused on the use of this molecule as drugs’ receptor.
The interaction study of calix[4]arene as molecular receptor was investigated by using
Gaussian 09 Software. The studied calix was investigated with different functional
groups consisting either electron donating group (-CH3) or electron withdrawing group
(-Cl) to detect amphetamine and paracetamol. Based on the theoretical result, the
structure of 4-chlorocalix[4]arene was identified as the most stable structure and has
lowest stabilization energy. It gives the stabilization energy of -4251. 8162 3041a.u
when interact with 2 mol of paracetamol, followed by -4031. 9311 2409a.u when
interact with 2 mol of amphetamine and gives -3736. 3033 9593a.u. when interact
with 1 mol of paracetamol. Thus, 4-chlorocalix[4]arene has better response towards
paracetamol compared to other analyte.
443 | U M T U N D E R G R A D U A T E R E S E A R C H D A Y 2018