Optimasi Geometri Senyawa Hidroksiklorokuin (HCQ) Menggunakan Pendekatan DFT dengan Basis 6-311G
Abstract
Penelitian ini bertujuan untuk menentukan metode kimia komputasi yang paling sesuai dalam mengoptimasi geometri senyawa hidroksiklorokuin (HCQ) sebagai turunan dari klorokuin (CQ). Tiga pendekatan kalkulasi kuantum digunakan dalam studi ini, yaitu metode semi-empiris (PM3, AM1, PM6), Hartree-Fock (HF), dan Density Functional Theory (DFT) dengan variasi himpunan basis (3-21G, 6-31G, dan 6-311G). Evaluasi dilakukan melalui perbandingan nilai pergeseran kimia (δ, ppm) ¹H-NMR hasil perhitungan terhadap data eksperimen. Parameter statistik yang digunakan meliputi nilai PRESS (Predicted Residual Error Sum of Squares) dan koefisien determinasi (r²). Hasil menunjukkan bahwa metode DFT dengan himpunan basis 6-311G menghasilkan nilai PRESS terendah (5,0892) dan r² paling mendekati 1 (0,9695), menandakan kesesuaian tertinggi dengan data eksperimen. Optimasi geometri juga menunjukkan bahwa struktur HCQ mengalami perubahan konformasi menuju bentuk paling stabil. Oleh karena itu, metode DFT 6-311G direkomendasikan sebagai pendekatan yang andal dan representatif dalam pemodelan struktur molekul HCQ secara teoretis.
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