Table 3. Pearson Correlation Coefficients between EHB and Different QTAIM, NBO, and Geometric Parameters (at B3LYP/6-31+G(d,p) Level) for Eight Different Types of Interbase H-Bonds Studied in This Worka.
| QTAIM
parameters |
NBO | geometrical
parameters |
||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| sl. | type of HB | type of BP | ρ | ∇2ρ | V | G | Htot | E(2) | D–A | H–A | D–H | ∠D–H–A | SDHA | ΔDHA |
| 1 | NI–H···NIII | all | 0.89 (0.91) | 0.85 (0.90) | –0.88 (−0.89) | 0.87 (0.89) | –0.89 (−0.79) | 0.90 (0.92) | –0.74 (−0.78) | –0.88 (−0.82) | 0.92 (0.95) | 0.75 (0.73) | –0.85 (−0.81) | –0.77 (−0.74) |
| NS | 0.96 (0.96) | 0.93 (0.92) | –0.95 (−0.94) | 0.94 (0.93) | –0.89 (−0.88) | 0.97 (0.94) | –0.82 (−0.81) | –0.94 (−0.91) | 0.97 (0.97) | 0.87 (0.82) | –0.91 (−0.88) | –0.88 (−0.84) | ||
| S | 0.76 (0.89) | 0.74 (0.91) | –0.75 (−0.89) | 0.75 (0.90) | –0.63 (−0.76) | 0.80 (0.93) | –0.69 (−0.83) | –0.64 (−0.78) | 0.80 (0.91) | 0.52 (0.60) | –0.66 (−0.80) | –0.54 (−0.63) | ||
| 2 | NII–H···NIII | all | 0.83 (0.88) | 0.72 (0.80) | –0.79 (−0.84) | 0.76 (0.82) | –0.86 (−0.86) | 0.87 (0.91) | –0.77 (−0.84) | –0.82 (−0.88) | 0.99 (0.99) | 0.70 (0.65) | –0.78 (−0.85) | –0.71 (−0.66) |
| NS | 0.76 (0.79) | 0.56 (0.60) | –0.71 (−0.74) | 0.65 (0.67) | –0.92 (−0.92) | 0.79 (0.82) | –0.61 (−0.66) | –0.69 (−0.73) | 0.99 (0.99) | 0.66 (0.67) | –0.63 (−0.67) | –0.66 (−0.66) | ||
| S | 0.98 (0.96) | 0.97 (0.93) | –0.96 (−0.92) | 0.97 (0.93) | –0.86 (−0.88) | 0.93 (0.95) | –0.98 (−0.89) | –0.98 (−0.94) | 0.99 (0.99) | 0.53 (0.46) | –0.98 (−0.92) | –0.56 (−0.51) | ||
| 3 | NI–H···Oc | all | 0.93 (0.95) | 0.84 (0.83) | –0.91 (−0.91) | 0.88 (0.88) | –0.24 (−0.17) | 0.93 (0.93) | –0.62 (−0.56) | –0.83 (−0.89) | 0.94 (0.95) | 0.62 (0.74) | –0.80 (−0.81) | –0.63 (−0.76) |
| NS | 0.95 (0.97) | 0.96 (0.89) | –0.94 (−0.91) | 0.95 (0.90) | 0.12 (0.41) | 0.95 (0.93) | –0.91 (−0.89) | –0.90 (−0.97) | 0.95 (0.95) | 0.95 (0.75) | –0.92 (−0.94) | –0.73 (−0.77) | ||
| S | 0.94 (0.93) | 0.87 (0.85) | –0.93 (−0.92) | 0.91 (0.89) | –0.07 (−0.04) | 0.87 (0.91) | –0.57 (−0.47) | –0.88 (−0.89) | 0.96 (0.97) | 0.47 (0.71) | –0.87 (−0.84) | –0.48 (−0.73) | ||
| 4 | NII–H···Oc | all | 0.84 (0.89) | 0.78 (0.83) | –0.78 (−0.83) | 0.78 (0.83) | –0.16 (−0.18) | 0.90 (0.94) | –0.62 (−0.71) | –0.81 (−0.86) | 0.96 (0.98) | 0.76 (0.79) | –0.73 (−0.79) | –0.78 (−0.82) |
| NS | 0.74 (0.75) | 0.68 (0.71) | –0.66 (−0.67) | 0.67 (0.69) | –0.38 (−0.35) | 0.85 (0.85) | –0.69 (−0.72) | –0.79 (−0.81) | 0.98 (0.97) | 0.23 (0.11) | –0.71 (−0.74) | –0.26 (−0.15) | ||
| S | 0.87 (0.93) | 0.87 (0.93) | –0.84 (−0.91) | 0.86 (0.92) | 0.42 (0.45) | 0.93 (0.97) | –0.69 (−0.77) | –0.81 (−0.88) | 0.98 (0.99) | 0.84 (0.91) | –0.76 (−0.84) | –0.86 (−0.94) | ||
| 5 | NI–H···Oh | all | 0.39 (0.17) | 0.48 (0.31) | –0.41 (−0.17) | 0.44 (0.23) | –0.25 (−0.20) | 0.31 (0.10) | –0.80 (−0.63) | –0.41 (−0.12) | 0.18 (0.21) | 0.04 (−0.15) | –0.55 (−0.34) | –0.08 (0.12) |
| 6 | Oh–H···NIII | all | 0.54 (0.60) | 0.43 (0.49) | –0.55 (−0.60) | 0.51 (0.57) | –0.61 (−0.65) | 0.55 (0.63) | –0.48 (−0.49) | –0.46 (−0.55) | 0.63 (0.64) | –0.10 (0.26) | –0.46 (−0.52) | 0.08 (−0.27) |
| 7 | Oh–H···Oc | all | 0.46 (0.64) | 0.38 (0.61) | –0.43 (−0.65) | 0.40 (0.63) | –0.67 (−0.60) | 0.64 (0.60) | –0.44 (−0.58) | –0.47 (−0.59) | 0.41 (0.66) | 0.73 (0.66) | –0.46 (−0.58) | –0.65 (−0.63) |
| 8 | Oh–H···Oh | all | –0.45 (0.04) | –0.51 (0.07) | 0.49 (−0.01) | –0.50 (−0.04) | 0.34 (0.35) | –0.34 (−0.06) | 0.64 (0.04) | 0.50 (−0.01) | –0.01 (0.07) | –0.09 (−0.02) | 0.58 (−0.01) | 0.22 (0.05) |
a
Values given in parenthesis represent the Pearson correlation coefficients calculated at the B3LYP-D3/6-31+G(d,p) level of theory.