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COMPUTATIONAL METHODS : 1. MOLECULAR MECHANICS (to explore the potential energy surface) 2. DENSITY FUNCTIONAL THEORY, D

INTERPRETATION STRATEGY. 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:. THEORETICAL APPROACH NORMAL COORDINATE ANALYSIS (Wilson GF method): Input: 1. Geometry (G matrix)

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COMPUTATIONAL METHODS : 1. MOLECULAR MECHANICS (to explore the potential energy surface) 2. DENSITY FUNCTIONAL THEORY, D

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  1. INTERPRETATION STRATEGY 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: 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 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 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)

  2. Polistirene sindiotattico forma a (zig-zag planare)

  3. Risultati dell’analisi vibrazionale

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

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

  6.  : Raman  : IR DFT NCA

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