STUDI TEORITIS SENYAWA 3-(4-HIDROKSI-3-METOKSIFENIL)-1- FENIL-2-PROPEN-1-ON SEBAGAI SENSOR ANION; THEORETICAL STUDY OF 3-(4-HYDROXY-3-METHOXYPHENYL)-1- PHENYL-2-PROPEN-1-ONE AS ANION SENSOR

Adita Silvia Fitriana, Harno Dwi Pranowo

2014 | Disertasi | PROGRAM STUDI S2 KIMIA

The interactions of 3-(4-hydroxy-3-methoxyphenyl)-1-phenyl-2-propen-1- one with anions have been theoretically investigated for determining sensor (1)- anion complex and its interaction model with anions. Geometry optimization of (1)-anion complexes were carried out by applying DFT/B3LYP/6-31G(d,p) method and UV-Visible spectra were predicted using TD-DFT method. Analysis of the (1)-anion complex revealed that sensor (1) is deprotonated by CO3 2–, CN–, SO4 2–, and F–, while Cl– and Br– can not lead sensor (1) deprotonation. The deprotonated sensor (1)– is responsible for the colorimetric signaling. The calculated UV-Visible spectra showed absorption peak of sensor (1) and (1)– at 351 and 487 nm, which are in good agreement with experimental results.

Kata Kunci : 3-(4-hydroxy-3-methoxyphenyl)-1-phenyl-2-propen-1-one, anion sensor, DFT, deprotonated, colorimetric