INVESTIGATION AND ASTROGEOBIOLOGICAL EVALUATION OF SOME METEORITIC COMPLEX ORGANIC COMPOUNDS BY VIBRATIONAL SPECTROSCOPY AND MOLECULAR MODELING TECHNIQUES
Project no. 22523 · Status: Kapanmış · 2020
Summary
<p>Within the scope of this thesis the dihydroxymagnesium carboxylate anion discovered as a result of studies on meteorites with various petrographic properties, the hexamethylenetetraamine and its variants which are the precursors of many organic and inorganic compounds under asteroidal conditions, the cis-trans isomers of iron cyano carbonyl thought to be an important compound of the early Earth phase in addition the hydromagnesite mineral was studied by using samples collected from Salda Lake due to its structure similarities with Mars Jezero crater. The geometric structures, vibration modes, IR spectra, and Raman spectra of each molecule were examined theoretically in this thesis using the Gaussian 09 software and the density function theory (DFT). Calculations were made using the B3LYP method and the 6-311++G(d,p) basis set. The computational results obtained were scaled using the binary scaling factor method. The mode values in the optimized parameters section from the log file obtained as a result of the calculation were checked one by one and the % PED values were tabulated. A % PED table was created with values above 10%. Thermodynamic parameters of each molecule were examined separately for the planets Martian, Mercury and Venus.</p>