STUDY ON FLUORINATION OF POLYFORMALDEHYDE: USING FIRST-PRINCIPLES

What is it about?

Electronic Density of States and Phonon modes in the material Polyformaldehyde have been computed using First-principles calculations based on Density Functional Theory.

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Why is it important?

Fluorination of organic compounds is an important task which brings in changes in Physical and Chemical parameters in the organic material. Even the structural pattern of the molecule gets altered due to replacement of Hydrogen atoms by Fluorine atoms. Structural pattern recognition in case of molecules is an important task in the field of bio-engineering. Theoretical structure simulation is also employed in this technologically important field. An attempt has been made to look for the changes that take place due to fluorination in the technologically important polymer Polyformaldehyde. Electronic Density of States and Phonon modes in the material have been computed using First-principles calculations based on Density Functional Theory. Key words - Electron Density of States, First-principles, Phonons, Structural Pattern recognition, Theoretical structure simulation, Density Functional Theory, Fluorination, Polyformaldehyde.

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