Chem. J. Chinese Universities ›› 2014, Vol. 35 ›› Issue (11): 2403.doi: 10.7503/cjcu20140477
• Physical Chemistry • Previous Articles Next Articles
LI Shushi, JIANG Xiaonan, WANG Changsheng*()
Received:
2014-05-21
Online:
2014-11-10
Published:
2014-10-21
Contact:
WANG Changsheng
E-mail:chwangcs@lnnu.edu.cn
Supported by:
CLC Number:
TrendMD:
LI Shushi, JIANG Xiaonan, WANG Changsheng. Three-body Effect in Hydrogen-bonded Complexes Containing Amides and Uracil†[J]. Chem. J. Chinese Universities, 2014, 35(11): 2403.
Complex | E2B/(kJ·mol-1) | E3B/(kJ·mol-1) | E4B/(kJ·mol-1) | Etotal/(kJ·mol-1) |
---|---|---|---|---|
1 | -55.5(85.5%) | -9.4(14.5%) | -64.9 | |
2 | -72.6(83.2%) | -14.6(16.8%) | -87.2 | |
3 | -72.4(85.1%) | -12.6(14.9%) | -85.0 | |
4 | -83.2(85.3%) | -14.4(14.7%) | -97.6 | |
5 | -84.9(85.8%) | -14.1(14.2%) | -99.0 | |
6 | -104.7(96.3%) | -4.1(3.7%) | -108.8 | |
7 | -73.2(98.0%) | -1.5(2.0%) | -74.7 | |
8 | -82.5(84.2%) | -15.4(15.8%) | -97.9 | |
9 | -89.2(77.5%) | -23.9(20.7%) | -2.1(1.8%) | -115.2 |
10 | -96.0(77.7%) | -22.7(18.4%) | -4.8(3.9%) | -123.5 |
11 | -100.2(81.3%) | -21.0(17.0%) | -2.1(1.7%) | -123.3 |
12 | -114.6(87.3%) | -17.5(13.4%) | -0.9(0.7%) | -131.2 |
13 | -108.5(80.1%) | -24.7(18.2%) | -2.3(1.7%) | -135.5 |
14 | -108.5(79.7%) | -25.4(18.7%) | -2.2(1.6%) | -136.1 |
15 | -126.0(86.4%) | -19.5(13.3%) | -0.5(0.3%) | -146.0 |
16 | -131.3(86.8%) | -19.4(12.8%) | -0.5(0.4%) | -151.2 |
Table 1 Total interaction energies, two-, three- and four-body interaction energies of hydrogen-bonded trimers and tetramers*
Complex | E2B/(kJ·mol-1) | E3B/(kJ·mol-1) | E4B/(kJ·mol-1) | Etotal/(kJ·mol-1) |
---|---|---|---|---|
1 | -55.5(85.5%) | -9.4(14.5%) | -64.9 | |
2 | -72.6(83.2%) | -14.6(16.8%) | -87.2 | |
3 | -72.4(85.1%) | -12.6(14.9%) | -85.0 | |
4 | -83.2(85.3%) | -14.4(14.7%) | -97.6 | |
5 | -84.9(85.8%) | -14.1(14.2%) | -99.0 | |
6 | -104.7(96.3%) | -4.1(3.7%) | -108.8 | |
7 | -73.2(98.0%) | -1.5(2.0%) | -74.7 | |
8 | -82.5(84.2%) | -15.4(15.8%) | -97.9 | |
9 | -89.2(77.5%) | -23.9(20.7%) | -2.1(1.8%) | -115.2 |
10 | -96.0(77.7%) | -22.7(18.4%) | -4.8(3.9%) | -123.5 |
11 | -100.2(81.3%) | -21.0(17.0%) | -2.1(1.7%) | -123.3 |
12 | -114.6(87.3%) | -17.5(13.4%) | -0.9(0.7%) | -131.2 |
13 | -108.5(80.1%) | -24.7(18.2%) | -2.3(1.7%) | -135.5 |
14 | -108.5(79.7%) | -25.4(18.7%) | -2.2(1.6%) | -136.1 |
15 | -126.0(86.4%) | -19.5(13.3%) | -0.5(0.3%) | -146.0 |
16 | -131.3(86.8%) | -19.4(12.8%) | -0.5(0.4%) | -151.2 |
Complex | Etotal/ (kJ·mol-1) | E2B/(kJ·mol-1) | E3B/(kJ·mol-1) | Eother/ (kJ·mol-1) | (Etotal/n)/ (kJ·mol-1) | (E2B/n)/ (kJ·mol-1) |
---|---|---|---|---|---|---|
1 | -64.9 | -55.5(85.5%) | -9.4(14.5%) | -21.6 | -18.5 | |
9 | -115.2 | -89.2(77.5%) | -23.9(20.7%) | -2.1(1.8%) | -28.8 | -22.3 |
17 | -20.0 | -20.0(100%) | -20.0 | -20.0 | ||
18 | -151.7 | -110.6(72.9%) | -36.2(23.9%) | -4.9(3.2%) | -30.3 | -22.1 |
19 | -187.2 | -133.1(71.1%) | -46.7(24.9%) | -7.4(4.0%) | -31.2 | -22.2 |
20 | -105.0 | -87.8(83.6%) | -16.2(15.4%) | -1.0(1.0%) | -26.3 | -21.9 |
21 | -135.4 | -110.3(81.5%) | -23.4(17.3%) | -1.7(1.2%) | -27.1 | -22.1 |
22 | -31.1 | -31.1(100%) | -31.1 | -31.1 | ||
23 | -163.1 | -143.2(87.8%) | -18.5(11.3%) | -1.4(0.9%) | -40.8 | -35.8 |
24 | -210.9 | -182.1(86.3%) | -25.8(12.3%) | -3.0(1.4%) | -42.2 | -36.4 |
Table 2 Many-body contributions to the total interaction energy of hydrogen-bonded complexes containing water and NMA*
Complex | Etotal/ (kJ·mol-1) | E2B/(kJ·mol-1) | E3B/(kJ·mol-1) | Eother/ (kJ·mol-1) | (Etotal/n)/ (kJ·mol-1) | (E2B/n)/ (kJ·mol-1) |
---|---|---|---|---|---|---|
1 | -64.9 | -55.5(85.5%) | -9.4(14.5%) | -21.6 | -18.5 | |
9 | -115.2 | -89.2(77.5%) | -23.9(20.7%) | -2.1(1.8%) | -28.8 | -22.3 |
17 | -20.0 | -20.0(100%) | -20.0 | -20.0 | ||
18 | -151.7 | -110.6(72.9%) | -36.2(23.9%) | -4.9(3.2%) | -30.3 | -22.1 |
19 | -187.2 | -133.1(71.1%) | -46.7(24.9%) | -7.4(4.0%) | -31.2 | -22.2 |
20 | -105.0 | -87.8(83.6%) | -16.2(15.4%) | -1.0(1.0%) | -26.3 | -21.9 |
21 | -135.4 | -110.3(81.5%) | -23.4(17.3%) | -1.7(1.2%) | -27.1 | -22.1 |
22 | -31.1 | -31.1(100%) | -31.1 | -31.1 | ||
23 | -163.1 | -143.2(87.8%) | -18.5(11.3%) | -1.4(0.9%) | -40.8 | -35.8 |
24 | -210.9 | -182.1(86.3%) | -25.8(12.3%) | -3.0(1.4%) | -42.2 | -36.4 |
Complex | 20 | 23 | Complex | 20 | 23 |
---|---|---|---|---|---|
V3B(1,2,3)/(kJ·mol-1) | -4.8 | -5.1 | V3B(2,3,4)/(kJ·mol-1) | -5.2 | -5.3 |
V3B(1,2,4)/(kJ·mol-1) | -0.4 | -0.6 | V3B(2,3,5)/(kJ·mol-1) | -0.4 | -0.7 |
V3B(1,3,4)/(kJ·mol-1) | -0.2 | -0.5 | V3B(2,4,5)/(kJ·mol-1) | -0.3 | -0.6 |
V3B(1,2,5)/(kJ·mol-1) | -0.1 | -0.2 | V3B(3,4,5)/(kJ·mol-1) | -4.7 | -5.2 |
V3B(1,3,5)/(kJ·mol-1) | 0.0 | -0.1 | E3B/(kJ·mol-1) | -16.2 | -18.5 |
V3B(1,4,5)/(kJ·mol-1) | -0.1 | -0.2 |
Table 3 Components of three-body interaction energy of water and NMA pentamers
Complex | 20 | 23 | Complex | 20 | 23 |
---|---|---|---|---|---|
V3B(1,2,3)/(kJ·mol-1) | -4.8 | -5.1 | V3B(2,3,4)/(kJ·mol-1) | -5.2 | -5.3 |
V3B(1,2,4)/(kJ·mol-1) | -0.4 | -0.6 | V3B(2,3,5)/(kJ·mol-1) | -0.4 | -0.7 |
V3B(1,3,4)/(kJ·mol-1) | -0.2 | -0.5 | V3B(2,4,5)/(kJ·mol-1) | -0.3 | -0.6 |
V3B(1,2,5)/(kJ·mol-1) | -0.1 | -0.2 | V3B(3,4,5)/(kJ·mol-1) | -4.7 | -5.2 |
V3B(1,3,5)/(kJ·mol-1) | 0.0 | -0.1 | E3B/(kJ·mol-1) | -16.2 | -18.5 |
V3B(1,4,5)/(kJ·mol-1) | -0.1 | -0.2 |
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