Theoretical Investigation of the Cooperativity in CH3CHO·2H2O, CH2FCHO·2H2O, and CH3CFO·2H2O Systems
Table 3
Properties of isolated CH3CFO and the 1-1 and 1-2 complexes with H2O. Distances in Å, σ *occupation in e, hyperconjugation energies in kcal mol−1, and frequencies in cm−1.