Lec19 (2) - 10.675 LECTURE 19 RICK RAJTER 1. Today...

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3 10.675 LECTURE 19 RICK RAJTER 1. Today Continuum Solvation Onsager PCM Embedding, ONIOM QM/MM 2. Solvation Looking at the di-chloryl ethane in the gas phase (trans vs gauche positions) In the gas phase, we take the trans confguration as 0 energy, but the gauche confguration as 1 kcal/mole. In a solvent, both energies are essentially the same due to the solvents high dielectric constant. What is Δ E elec,solv (solvation energy)? Δ E elec,solv E elec,liq E elec,gas = Onsager’s reactions feld method (JACS b8 (1936) 1486) Essentially, the solvation sphere is embedded within a system oF liquid oF dielectric value ± H rf = H o + H 1 where H 1 is the perturbation oF the solvent This is all done with gas phase calculations (H±¡ D±T, etc) a = 3 V m o 4 πN H 1 = ˆ R where R is the ”reaction feld” R = 2( 1) g = (2 +1) a 3 o 3. Polarized Continuum Method - PCM Jacabo Tomasi and coworkers 1) Choose R 2) Solve SC± Problem w/H R = g 3) Compute µ iF R (3) R (1) then done Date : Fall 2004. 1
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This note was uploaded on 11/27/2011 for the course CHEMICAL E 20.410j taught by Professor Rogerd.kamm during the Spring '03 term at MIT.

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Lec19 (2) - 10.675 LECTURE 19 RICK RAJTER 1. Today...

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