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REACTIVITATEA COMPUSILOR MODEL AI POLIZAHARIDELOR

REACTIVITATEA COMPUSILOR MODEL AI POLIZAHARIDELOR. Interactiile orbitale implicate intr-o reactie A + B. Metodele semiempirice utilizate in modelarea moleculara. Compusi model ai celulozei.  - D - metil glucozida (I).  - D - 4 metil - metilglucozida (II).  - D - celobioza (III).

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REACTIVITATEA COMPUSILOR MODEL AI POLIZAHARIDELOR

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  1. REACTIVITATEA COMPUSILOR MODEL AI POLIZAHARIDELOR Interactiile orbitale implicate intr-o reactie A + B

  2. Metodele semiempirice utilizate in modelarea moleculara

  3. Compusi model ai celulozei  - D - metil glucozida (I)  - D - 4 metil - metilglucozida (II)  - D - celobioza (III)  - D - metil celobiozida (IV)

  4. Nucleofilia atomilor de oxigen din veriga de AHG  - D - metil glucozida (I): O extraciclic > O intraciclic > HO (2) > HO (3) > HO (6)  - D - 4 metil - metilglucozida (II) : O intraciclic > HO (2) > HO (3) > O extraciclic > HO (6)  - D - celobioza (III): O intraciclic > O extraciclic > HO (2) > HO (3) > HO (6)  - D - metil celobiozida (IV) : O intraciclic > HO (2) > HO (3) > HO (6) > O extraciclic O (punte glucozidic\) : I > III > II > IV O (5) : II > IV > I > III

  5. Valorile caldurilor de formare Hf (kcal/mol) si ale energiilor totale Etot, (u.a) ale intermediarilor I-V calculate prin metode semiempirice *) Valorile sunt calculate pentru hidroliza celotetraozei - ca substata model

  6. Energiile totale si caldurile de formare ale compusilor I - VI in prezenta moleculelor de apa • (b) - “cusca “ de solvent este formata din 35 molecule de apa ; • (c) - “cusca “ de solvent este formata din 70 molecule de apa.

  7. Efectul mediului de reactie asupra caldurilor de formare ale intermediarilor implicati in hidroliza acida a polizaharidelor: (a)- fara cusca de solvent ; b) - “cusca” de solvent cu 35 molecule de apa; c) - “cusca “ de solvent cu 70 molecule de apa.

  8. Conformatiile spatiale pentru compusii I si VII

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