GEOMETRICAL, SPECTROSCOPICAL, ELECTRONICAL AND OPTICAL PROPERTIES OF MOLECULES

 

Research Team

Prof. Dr. Kadir Esmer

Doç. Dr. Yusuf Atalay (Sakarya University)

Collaborative  Staff  

Doç. Dr. Yusuf Atalay (Sakarya University, Physics Department)

Doç. Dr. Erdoğan Tarcan (Kocaeli University, Physics Department)

Research Subjects 

Research topics are related to theoretical modeling, structural and molecular behavior of macromolecules. Macromolecules and its molecular interactions of functional groups are investigated by vibrational spectroscopy. Taking into account the geometry and crysal structures of molecules, Density functional theory (DFT) and Hartree-Fock (HF) methods are optimized by using software packages (B3LYP). Theoretical computer programs (CIAO, CSGT and IGAM) are being used and by obtained NMR data, geometry, electronic structure of main compounds, quantum chemical calculations are analyzed comparatively.

Theoretical calculations are compared with the experimental results in the literature and related species is determined with the experimental spectra. However, by considering the chemical shifts, many properties are obtained which can not be obtained experimentally. Positive contributions and recommendations are presented to the field of used molecules.

 

 


This page updated by Physics on 08.04.2019 10:24:01

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