PLEASE SHOW ALL THE WORKINGS 10. Suggest a PM3 level QM calculation (as implemen

Question

PLEASE SHOW ALL THE WORKINGS

10. Suggest a PM3 level QM calculation (as implemented in Argus Lab) to estimate the vacuum phase change in enthalpy (H) for the synthesis of di-alanine from alanine,

Be sure to briefly explain and justify all of your calculation steps.

a. Predicted heat of formation for alanine (Hf (ala)) = ____________ kcal/mol

b. Predicted heat of formation for di-alanine (Hf (di-ala)) = ____________ kcal/mol

c. Predicted heat of formation for water (Hf (water)) = ____________ kcal/mol

d. Predicted change in enthalpy (H) for the synthesis of di-alanine from alanine ________ kcal/mol

Explanation / Answer

Predicted heat of formation for alanine (Hf (ala))

= -560 KJ/mol

= -560*0.239 Kcal/mol

= -133.84 Kcal/mol

Predicted heat of formation for di-alanine (Hf (di-ala))

= -467.86 KJ/mol

= -111.82 Kcal/mol

Predicted heat of formation for water (Hf (water))

= -285.83 KJ/mol

= -68.32 Kcal/mol

Predicted change in enthalpy (H) for the synthesis of di-alanine from alanine

= {Hf (di - ala) + Hf (water)} - 2*Hf (ala)

= -111.82 + (-68.32) - 2*(-133.84)

= 87.54 Kcal/mol

Related Questions

Navigate

• Browse (All)
• Browse P
• Subjects

Integrity-first tutoring: explanations and feedback only — we do not complete graded work. Learn more.