Theoretical Investigation of the Cooperativity in CH3CHO·2H2O, CH2FCHO·2H2O, and CH3CFO·2H2O Systems
Figure 1
A and B structures of CH3CHO, CH2FCHO, and CH3CFO complexed with one and two water molecules calculated at B3LYP/6-311++G(d,p) level. The distances calculated with the MP2/aug-cc-PVTZ method are indicated in parentheses.