Theoretical and experimental vibrational spectra of kyotorphin dipeptide

✍ Scribed by Ayberk Yilmaz; Sevim Akyuz

• Publisher: Elsevier Science
• Year: 2005
• Tongue: English
• Weight: 255 KB
• Volume: 744-747
• Category: Article
• ISSN: 0022-2860
• DOI: 10.1016/j.molstruc.2004.10.119

✦ Synopsis

The vibrational wavenumbers of kyotorphin [L-Tyr 1 -D-Arg 2 ] analogue (D-KTP) was determined by using theoretical and experimental methods. The optimised structure of kyotorphin was obtained on the basis of parameter set determined for L-tyrosine and D-arginine molecules. After then the vibrational wavenumbers of kyotorphin were calculated by density functional theory (DFT) approximation, using the B3LYP function with 6-31G(d,p) basis set. The vibrational assignment was given by the help of total energy distribution (TED) of the vibrational modes of the D-KTP. The characteristic Fermi doubled of tyrosine was observed at 853 and 828 cm K1 in the Raman spectrum of D-KTP and the intensity ratio (I 853 /I 828 ) was found to be 1.6, indicating that both phenoxyl proton and oxygen are involved in H-bonding interaction in D-KTP.