Theoretical and experimental investigation of the effect of conformation and na+and k+ cations on phenylalanine

Phenylalanine is an α-aminoacid with the formula C6H5CH2CH(NH2)COOH. Genetic disorder phenyl ketenuria (PKU) is a result of metabolism problems of phenylalanine. High level of phenylalanine accumulation in blood leads to damage especially in brain development. Untreated PKU causes some mental and so the social problems in following ages. Blood plasma makes up about 55% of the body's total blood volume. It is mostly water. In addition to water, it contains dissolved proteins and electrolytes such as Na+, Ca+2, Mg+2, Cl- and K+. The main objective of this study is to investigate, both experimentally and theoretically, possible interaction points of phenylalanine and the mentioned electrolytes (Na+ and K+) and the possible structural conformations that can be obtained. In this study, halogen (F, Cl, and Br) effect on Phenylalanine and its halogenated derivatives of molecular conformation and vibrational spectra will be studied experimentally and theoretically. FT-IR and Raman spectra of the molecule and its 2-halogenated derivatives will be recorded experimentally in the study. The optimized geometric parameters, conformational equilibria, normal mode frequencies and corresponding vibrational assignments of molecules will be theoretically examined by means of B3LYP hybrid density functional theory (DFT) method. Halogen, conformation and ion effects on the molecules will be studied theoretically and experimentally.