Modeling Chemistry in Solution

molecules
videos & enlarged images
cvd images

TEXT DISCUSSION

comparing cavity shapes
explicit water molecules near a protein
molecular cavity for solvation calculation

EXAMPLE 5.1: METHYL LACTATE CONFORMERS IN METHANOL

methyl lactate

EXAMPLE 5.2: FORMALDEHYDE IR SPECTRUM IN ACETONITRILE

formaldehyde

EXAMPLE 5.3: VITAMIN E OXIDATION MODEL IN SOLUTION

α-tocopherol
DHBF

EXAMPLE 5.4: FREE ENERGY OF SOLVATION FOR ACETIC ACID IN CHLOROFORM

acetic acid

EXERCISE 5.1: FORMALDEHYDE FREQUENCIES IN CYCLOHEXANE

formaldehyde

EXERCISE 5.2: FURFURALDEHYDE CONFORMERS IN VARIOUS SOLVENTS

furfuraldehyde

EXERCISE 5.3: METHYL LACTATE IN WATER

methyl lactate

EXERCISE 5.4: A MENSHUTKIN REACTION

ammonia
methyl chloride
methyl fluoride
adjusting the dihedral angle
modifying a dihedral angle

EXERCISE 5.5: COMPARING FREE ENERGIES OF SOLVATION

acetic acid
benzamide
benzene
ethane hexafluoride
propene
urea

ADVANCED EXAMPLE 5.5: METHYL ACETATE HYDROLYSIS WITH EXPLICIT WATERS

methyl acetate

ADVANCED EXAMPLE 5.6: THE COMPONENTS OF FREE ENERGIES IN SOLUTION

methyl acetate