TY - JOUR AU - Hamdiani, Saprini AU - Arduha, Jannatin AU - Purwoko, Agus Abhi AU - Hadisaputra, Saprizal PY - 2016/03/01 Y2 - 2024/03/29 TI - OPTIMASI SIFAT INHIBITOR KOROSI SENYAWA THIAAMIDA-PIRAZOLINDOL BERDASARKAN TEORI FUNGSIONAL KERAPATAN JF - Jurnal Pijar Mipa JA - J. Pijar.MIPA VL - 11 IS - 1 SE - Articles DO - 10.29303/jpm.v11i1.4 UR - https://jurnalfkip.unram.ac.id/index.php/JPM/article/view/4 SP - AB - <p><strong>Abstrak. </strong>Sifat inhibitor korosi senyawa turunan thiaamida-pirazolindol (TP) telah dikaji menggunakan teori fungsional kerapatan pada tingkatan teori B3LYP/6-31G(d). Pengaruh gugus substitusi pendonor dan penarik elektron (NH<sub>2, </sub>SH, CHCH<sub>2</sub>, CH<sub>3</sub>, OH, CHO, COOH, F, NO<sub>2</sub>) terhadap efisiensi anti korosi senyawa thiaamida-pirazolindol juga dihitung. Parameter kuantum untuk senyawa anti korosi seperti energi orbital (E<sub>HOMO</sub> dan E<sub>LUMO</sub>), potensial ionisasi (<em>I</em>), afinitas elektron (<em>A</em>) dan elektronegativitas (χ) memiliki hubungan yang linier dengan efisiensi anti korosi (IE%) senyawa turunan thiaamida-pirazolindol. Gugus pendonor elektron meningkatkan nilai IE%. Urutan kenaikan IE% adalah NO<sub>2</sub> &lt; CHO &lt; COOH &lt; F &lt; CHCH<sub>2</sub> &lt; OH &lt; CH<sub>3</sub> &lt; NH<sub>2</sub>. Penambahan gugus pendonor elektron amina (NH<sub>2</sub>) meningkatkan IE% hingga 98,76 % dibandingkan IE% thiaamida-pirazolindol murni 90,80 %. Penambahan gugus penarik elektron menurunkan IE% hingga mencapai 82,82 %. Kajian teoritis ini akan berkontribusi besar dalam mendesain dan sintesis senyawa inhibitor organik dengan efisiensi inhibitor tinggi.</p><p>Kata kunci: inhibitor korosi, teori fungsional kerapatan, thiaamida-pirazolindol</p><p><strong>Abstract. </strong>Corrosion inhibitor properties of thiamide pyrazolindole and its derivatives has been elucidated by means of density functional theory (DFT) at B3LYP/6-31G(d) level of theory. Effect of electron donating and withdrawing groups such as NH<sub>2, </sub>SH, CHCH<sub>2</sub>, CH<sub>3</sub>, OH, CHO, COOH, F and NO<sub>2</sub> on the corrosion inhibitor of thiamide pyrazolindole derivatives also have been studied. The quantum chemical parameters such as the frontier orbital energies (E<sub>HOMO</sub>), ionization potential (<em>I</em>), electron affinity (<em>A</em>) and electronegativity (χ) are closely related to the corrosion inhibition efficiency (IE%) of thiamide pyrazolindole derivatives. The presence of electron donating groups increases IE% values meanwhile electron withdrawing groups reduce IE% values. The enhancement of IE% follows NO<sub>2</sub> &lt; CHO &lt; COOH &lt; SH &lt; F &lt; CH<sub>3</sub> &lt; CHCH<sub>2</sub> &lt; OH &lt; NH<sub>2</sub>. Electron donating NH<sub>2</sub> group gives 98,76 % of IE%, pure thiamide pyrazolindol IE% = 90,80 %. In contrast, electron withdrawing NO<sub>2</sub> group gives IE% only 82,82 %. This theoretical study would have a significant contribution in designing high-efficiency organic corrosion inhibitors.</p>Keywords: corrosion inhibitors, density functional theory, thiamide pyrazolindol ER -