Studi Interaksi antara Segmen Dimer Kitin dengan Molekul Kalsium Fosfat Menggunakan Metode ab Initio

Ade Rahmani -  Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University Jl. Prof. Soedarto, SH., Tembalang, Semarang, Indonesia
Tri Windarti -  Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University Jl. Prof. Soedarto, SH., Tembalang, Semarang, Indonesia
*Parsaoran Siahaan -  Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University Jl. Prof. Soedarto, SH., Tembalang, Semarang, Indonesia
Published: 1 Aug 2011.
Open Access Copyright 2011 Jurnal Kimia Sains dan Aplikasi
License URL: http://creativecommons.org/licenses/by-sa/4.0/
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Section: Research Articles
Language: ID
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Abstract
Chitin adalah polisakarida alami potensial yang digunakan sebagai adsorben. Salah satu contohnya adalah penggunaan kitin sebagai adsorben dalam pembuatan komposit kitin-kalsium fosfat. Penelitian ini merupakan penelitian teoritis dengan metode kimia kuantum ab initio pada tingkat teori dan himpunan dasar HF/6-31G(d,p) untuk memprediksi struktur dan interaksi yang terjadi dalam pembentukan kitin-kalsium fosfat. Hasil perhitungan menunjukkan interaksi antara kitin dimer dan kalsium fosfat. Energi interaksi antara kitin dimer dengan Ca+ adalah -359,837 kJ/mol pada jarak 2,25 Å. Interaksi PO43- dengan kitin dimer memiliki energi -274,770 kJ/mol pada jarak 3,20 Å. Interaksi CaPO4- dengan kitin dimer memiliki energi -64,058 kJ/mol pada jarak 2,50 Å. Untuk konfigurasi (kitin dimer... CaPO4-)II dan konfigurasi (kitin dimer... CaPO4-)II sebesar -21.475 kJ/mol pada jarak 3,85 Å. Energi interaksi antara kitin dimer dan Ca3(PO4)2 adalah -284.123 kJ/mol pada jarak 2,55 Å. Dan interaksi antara kitin dimer dengan (Ca5(PO4)3OH) adalah -105,200 kJ/mol pada jarak 2,50 Å.
Keywords
kimia kuantum; kitin; kalsium fosfat

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