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Table 5 Asymmetry parameter (η) and the quadrupole coupling constant (χ) (MHz) of the 14N and 17 O atoms for the PCU-lactam, PCU-lactim and PCU-lactone models [B3LYP/6-311G(d,p)] in different solvent media

From: Pentacycloundecane lactam vs lactone norstatine type protease HIV inhibitors: binding energy calculations and DFT study

Lactam
Atom Vacuum Water DMSO Dioxane
η χ (MHz) η χ (MHz) η χ (MHz) η χ (MHz)
N 1 0.1593 4.553 0.1169 4.230 0.1110 4.390 0.1403 4.473
O 2 0.1148 8.777 0.4479 8.284 0.3289 8.335 0.1960 8.607
O 3 0.9180 11.391 0.9060 11.231 0.8987 11.370 0.9116 11.377
N 4 0.1051 4.837 0.2232 4.417 0.2015 4.613 0.1400 4.732
O 5 0.1569 9.147 0.3469 9.064 0.1880 9.306 0.1945 9.111
Lactim
Atom Vacuum Water DMSO Dioxane
η χ (MHz) η χ (MHz) η χ (MHz) η χ (MHz)
N 1 0.3252 3.578 0.4653 3.434 0.9999 3.430 0.3681 3.421
O 2 0.9131 11.752 0.9492 9.817 0.7041 9.937 0.7447 9.960
O 3 0.9131 11.752 0.9070 11.397 0.8833 11.751 0.8966 11.769
N 4 0.0714 4.884 0.1559 4.253 0.1372 4.509 0.0897 4.749
O 5 0.1265 9.267 0.2889 9.408 0.1208 9.698 0.1271 9.918
Lactone
Atom Vacuum Water DMSO Dioxane
η χ (MHz) η χ (MHz) η χ (MHz) η χ (MHz)
O 1 0.5128 9.763 0.4787 9.623 0.4827 9.647 0.4961 9.702
O 2 0.1356 9.006 0.0348 8.860 0.0509 8.883 0.0934 8.949
O 3 0.9212 11.611 0.9172 11.436 0.9100 11.594 0.9176 11.598
N 4 0.2087 4.456 0.2584 3.954 0.2277 4.225 0.2182 4.336
O 5 0.3060 9.821 0.2367 9.512 0.0867 9.781 0.0627 9.790
Lactam
Atom Vacuum Water DMSO Dioxane
η χ (MHz) η χ (MHz) η χ (MHz) η χ (MHz)
N 1 0.1593 4.553 0.1169 4.230 0.1110 4.390 0.1403 4.473
O 2 0.1148 8.777 0.4479 8.284 0.3289 8.335 0.1960 8.607
O 3 0.9180 11.391 0.9060 11.231 0.8987 11.370 0.9116 11.377
N 4 0.1051 4.837 0.2232 4.417 0.2015 4.613 0.1400 4.732
O 5 0.0360 9.821 0.2367 9.512 0.0867 9.781 0.0627 9.790
Lactim
Atom Vacuum Water DMSO Dioxane
η χ (MHz) η χ (MHz) η χ (MHz) η χ (MHz)
N 1 0.3252 3.578 0.4653 3.434 0.9999 3.430 0.3681 3.421
O 2 0.9131 11.752 0.9492 9.817 0.7041 9.937 0.7447 9.960
O 3 0.9131 11.752 0.9070 11.397 0.8833 11.751 0.8966 11.769
N 4 0.0714 4.884 0.1559 4.253 0.1372 4.509 0.0897 4.749
O 5 0.0265 9.990 0.2889 9.408 0.1208 9.698 0.0271 9.918
Lactone
Atom Vacuum Water DMSO Dioxane
η χ (MHz) η χ (MHz) η χ (MHz) η χ (MHz)
O 1 0.5128 9.763 0.4787 9.623 0.4827 9.647 0.4961 9.702
O 2 0.1356 9.006 0.0348 8.860 0.0509 8.883 0.0934 8.949
O 3 0.9212 11.611 0.9172 11.436 0.9100 11.594 0.9176 11.598
N 4 0.2087 4.456 0.2584 3.954 0.2277 4.225 0.2182 4.336
O 5 0.1569 9.147 0.3469 9.064 0.1880 9.306 0.1945 9.111