การศึกษาทางเคมีคำนวณของการแทนที่อินดิเคเตอร์ในสารประกอบเชิงซ้อนทริปพอดัลเอมีนคอปเปอร์(II)

• Main Author: กันตภณ แสงหิรัญ
• Other Authors: ธวัชชัย ตันฑุลานิ
• Format: Senior Project
• Language: Thai
• Published: จุฬาลงกรณ์มหาวิทยาลัย 2021
• Subjects: สารประกอบเชิงซ้อน; โครงสร้างโมเลกุล; ทองแดง; Complex compounds; Molecular structure; Copper
• Online Access: https://digiverse.chula.ac.th/Info/item/dc:93363

This research studied about physical properties and molecular structures of histidine indicator displacement assay on tripodal amine copper(II) complexes by density functional theory (DFT) investigation. First of all, we optimized the structure to find out the stable structures of L1 (tripodal tetramine), L2 (PAR), His (Histidine), CuL1Cl2, CuL1L2, Cu(His)2 by DFT with functional CAM-B3LYP basis set 6-31G(d). It was found 3 structures of Cu(His)2 which are stable and isomers to each other. The total energy of L1, L2, His, CuL1Cl2, CuL1L2 and Cu(His)2 the total energy were calculated to be -1532.82, -739.30, -548.82, -1759.06, -2467.13 and -1293.54 hartree respectively. The reaction energy was estimated by total energy of each molecules. The reaction energy of CuL1Cl2 was -1210.44 kcal/mol and CuL1L2 was -252.86 kcal/mol. In case of Cu(His)2 there were 2 way to calculate reaction energy, direct reaction and displacement reaction. The reaction energy of Cu(His)2 by direct reaction was -175.82 kcal/mol and displacement reactions were 1034.62 kcal/mol (without indicator) and 77.04 kcal/mol (with indicator). Therefore, the proposed displacement reaction may not be a proper reaction for this displacement study.