GOAL: a quantitative interpretation of the vibrational spectra

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Presentation transcript:

GOAL: a quantitative interpretation of the vibrational spectra The amount of information we can obtain from a vibrational spectrum depends on our ability to translate spectroscopic observables (frequency and intensity) in terms of molecular architecture GOAL: a quantitative interpretation of the vibrational spectra (IR and Raman) i.e. the assignment of the whole spectrum to the respective normal modes of vibration: INTERPRETATION STRATEGY THEORETICAL APPROACH NORMAL COORDINATE ANALYSIS (Wilson GF method): Input: 1. Geometry (G matrix) 2. Energetics (Force constants, F matrix) Secular equation: Output: 1. Eigenvalues (frequencies) 2. Eigenvectors (nuclear displacements) 3. IR Intensities COMPUTATIONAL METHODS: 1. MOLECULAR MECHANICS (to explore the potential energy surface) 2. DENSITY FUNCTIONAL THEORY, DFT (to refine geometry parameters and to evaluate the energetics (Force Constants)

Polistirene sindiotattico forma a (zig-zag planare)

Risultati dell’analisi vibrazionale

Polistirene sindiotattico forme g, d, e (elica s(2/1)2

Conformational Search (Molecular Mechanics) force field MM+ Un polimero amorfo Unsaturated polyester (propylene glycol / maleic anhydride) Diethylfumarate (DEF)

DFT  : Raman  : IR NCA