Perhitungan Energi Disosiasi Ca-O dan C-O pada Gugus Fungsi Hidroksiapatit Menggunakan PemodelanSpektroskopi Inframerah

Abstract

Modeling the functional groups of hydroxyapatite can be used to obtain absorption wave numbers and the spring constant. Analysis of energy release is done by calculating the functional group dissociation energy. This study is a theoretical calculation of the hydroxyl group (OH-), phosphate (PO43-), and carbonate (CO32-) using spring models. Modeling OH- group obtained wavenumber absorption 3417.4316 cm-1, 3430.6485 cm-1, and 3437.4887 cm-1. Modelling group PO43- absorption wave numbers obtained 1059.3734 cm-1, 1085.2559 cm-1, and 1070.2309 cm-1. CO32- modeling group obtained wavenumber absorption 1187.5995 cm-1, 1167.7597 cm-1, and 1120.2595 cm-1. Bond dissociation energy of CO on the hydroxyl group is 572.3579 kJ/mol. Bond dissociation energy of Ca-O in the carbonate group is 586.9238 kJ/mol, whereas the carbonate group is 677.4847 kJ/mol. Theoretical absorption wave numbers OH- and PO43- consistent with the hypothesis while CO32- group is smaller than the hypothesized value.