Assignment of the Raman-active modes of the antitumor agent azathioprine by normal-mode calculations

✍ Scribed by Alberto Vivoni; Shi-Ping Chen; Zhuanhong Qiao; Charles M. Hosten

• Publisher: John Wiley and Sons
• Year: 2001
• Tongue: English
• Weight: 124 KB
• Volume: 32
• Category: Article
• ISSN: 0377-0486
• DOI: 10.1002/jrs.750

✦ Synopsis

Abstract

Azathioprine is a slow‐release prodrug of 6‐mercaptopurine and an established clinical agent for the treatment of human leukemias and other immunologically mediated diseases. The Raman spectra (1600–600 cm^−1^) of solid and solution azathiopurine were recorded and are presented along with results from normal‐mode calculations. The band assignments were derived from semi‐empirical and ab initio molecular orbital calculations. The ab initio calculations were performed with the restricted Hartree–Fock method and the semi‐empirical methods utilized the AM1, PM3 and MNDO‐d methods. Copyright © 2001 John Wiley & Sons, Ltd.