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.

Isolated CH3CFOCH3CFO·1H2OCH3CFO·2H2O

𝑟 ( C 4 H 5 ) 1.08771.08811.0900
𝜈 ( C 4 H 5 ) 316231603139
𝜎 ( C 4 H 5 ) 0.00490.00640.0122
% 𝑠 C 4 ( H 5 ) 25.426.327.1
𝑞 ( C 4 ) −0.697−0.707−0.716
𝑞 ( H 5 ) 0.2310.2570.273

𝑟 ( C 1 = O 2 ) 1.1821.1881.189
𝜈 ( C 1 = O 2 ) 191218841875

L P O 1 2 𝜎 ( C 4 H 5 ) 0.783.56
L P O 2 𝜎 ( O 9 H 8 ) 4.106.67

Isolated H2OCH3CFO·1H2OCH3CFO·2H2O

𝑟 (OH)0.96200.96770.9710a
0.9756b
𝜈 (H2O)3926,38203901,37483891,3704c
3890,3600d
Σ 𝑞 (H2O)−0.008+0.009e
−0.014f

a O 9 H 8 bond. b O 1 2 H 1 1 bond. c 𝜈 ( H 8 O 9 H 1 0 ) . d 𝜈 ( H 1 1 O 1 2 H 1 3 ) , e Σ 𝑞 on ( H 8 O 9 H 1 O ) . f Σ 𝑞 on ( H 1 1 O 1 2 H 1 3 ) .