Pemodelan dan Simulasi untuk Rancangan Polimer Tercetak Molekul Brazilein dengan Asam Metakrilat sebagai Monomer Fungsional



Faqih Abdurrahman(1), Iqmal Tahir(2*), Mukhammad Fajar Pradipta(3)

(1) Laboratory of Physical Chemistry, Department of Chemistry, Universitas Gadjah Mada
(2) Laboratory of Physical Chemistry, Department of Chemistry, Universitas Gadjah Mada
(3) Laboratory of Physical Chemistry, Department of Chemistry, Universitas Gadjah Mada
(*) Corresponding Author

Abstract


Penelitian mengenai rancangan sintesis polimer tercetak molekul brazilein dengan metode komputasi menggunakan pemodelan dan simulasi dinamika molekular telah dilakukan. Tujuan dari penelitian ini yaitu untuk mengetahui rasio optimum brazilein:asam metakrilat serta mempelajari dinamika ikatan hidrogen yang terjadi selama proses sintesis. Kajian pemodelan menggunakan perhitungan mekanika kuantum DFT/B3LYP dengan basis set 6-31G(d) sedangkan simulasi dinamika molekular menggunakan AMBER. Hasil perhitungan mekanika kuantum kompleks brazilein dengan asam metakrilat menunjukkan rasio optimum kompleks adalah 1:4 dengan energi interaksi sebesar -47,247 kkal/mol. Hasil simulasi dinamika molekular menunjukkan interaksi efektif hanya terjadi pada 3 asam metakrilat dengan nilai persen okupansi ikatan hidrogen tertinggi sebesar 44,30% pada jarak 2,835 Å dan sudut ikat 32,05º. Dari perbandingan hasil kedua metode komputasi, rasio optimum yang direkomendasikan untuk sintesis adalah 1:3 (brazilein:asam metakrilat).


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