Journal of Atomic and Molecular Physics

Research Article

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.
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 ) .