Bazı ester kompleks sentezlerinde kullanılacak borik asit, monoetilen glikol ve gliserol moleküllerinin kuramsal olarak incelenmesi

When looking at the experimental research on boron complex condensation reactions, it appears that polyvinyl alcohol or mannitol is often used with boric acid (H3BO3). Contrary to common literature use, monoethylene glycol (C2H6O2) and glycerol (C3H8O3) molecules were studied in this study. It intended choose ideal molecule synthesis using data obtained from theoretical analysis of molecules, In addition, was aimed conduct an study considering 1:1 molar ratio between other two order make contribution results. Spartan 14 Gaussian 03W package programs studies. As methods, B3LYP mixed density function theory 6-31+G ** diffuse bipolar split valence base set chosen. Investigation some structure descriptors such as total molecular energy (ET), E HOMO, LUMO, electron affinity (A), ionization (I), hardness (ɳ), softness (σ), electronegativity (χ), chemical potential (CP) electrophilicity (ω) have been calculated. According results studies,in ester formation reaction, contains more hydroxyl groups (three groups), gap (8.51) lower, softer (0.23502) electronegative (2.775) its than molecule, predicted be effective. Experiments carried out a pressure 1 atm, temperature 100 °C, Graham condenser. Since products not for use structure, no characterization tests conducted them, but pH changes over time observed reported. The values revealed acid-glycerol solution acidic.