Table 4.

1: Optimized geometrical parameters (bond length R in A0, bond

angle Ө in degrees) on Cytosine monomer calculated ad dft methods by 6-
311G(2d,2p)level .

Dft method Expt.values

Parameters
B3LYP B3PW91
R(N1-C2) 1.350 1.346 1.364
R(N1-C6) 1.426 1.420 1.399
R(N1-H8) 1.007 1.006 …….
R(C2-C3) 1.353 1.352 1.337
R(C2-H9) 1.081 1.082 …….
R(C3-C4) 1.438 1.435 1.426
R(C3-H10) 1.078 1.079 …….
R(C4-N5) 1.316 1.314 1.334
R(C4-N7) 1.355 1.351 1.337
R(N5-C6) 1.369 1.365 1.356
R(C6-O13) 1.213 1.212 1.237
R(N7-H11) 1.004 1.004 …….
R(N7-H12) 1.001 1.001 …….
Ө(C2N1C6) 123.35 123.41 120.3
Ө(C2N1H8) 121.65 121.64 …….
Ө(N1C2C3) 120.05 120.08 121.0
Ө(N1C2H9) 116.98 116.98 …….
Ө(C6N1H8) 115.00 114.95 …….
Ө(N1C6N5) 116.11 116.20 119.2
Ө(N1C6O13) 118.22 118.16 118.9
Ө(C3C2H9) 122.97 122.94 …….
Ө(C2C3C4) 116.14 115.98 117.4
Ө(C2C3H10) 121.51 121.49 …….
Ө(C4C3H10) 122.36 122.53 …….
Ө(C3C4N5) 123.98 124.04 121.9
Ө(C3C4N7) 119.07 119.10 120.2
Ө(N5C4N7) 116.95 116.86 118.0
Ө(C4N5C6) 120.37 120.28 119.9
Ө(C4N7H11) 118.07 117.96 …….
Ө(C4N7H12) 122.03 122.03 …….
Ө(N5C6O13) 125.67 125.63 121.9
Ө(H11N7H12) 119.90 120.01 …….
Table 2: Total energy E(in Hartree),dipole moment µM (in Debye), rotational
constants RA,RB,RC (in GHZ) for the Cytosine monomer calculated at dft
method by 6-311G(2d,2p) level .

Dft method
Parameter
B3LYP B3PW91
-E -395.0541 -394.8995

µM 6.2970 6.3116

RA 3.8812 3.8992

RB 2.0279 2.0368

RC 1.3319 1.3379

Table 3: Condensed Fukui functions of the most favourable reactive sites

of Cytosine monomer calculated at B3LYP/6-311G (2d,2p) level of theory

Fukui Function Sites

(C2)0.3107
fk n

(O13)0.2151
fke

(C2) 0.2318
fkr

Table 4 : NMR chemical shift values (in ppm) for the Cytosine monomer
 calculated at B3LYP/6-311G(2d,2p) level of theory

Parameter Calculated chemical shift

C2 141.0066

C3 86.3517
C4 161.9104
C6 150.4862
H8 6.1753
H9 6.8025
H10 4.8758
H11 4.0912
H12 3.5655

Table5 : Optimized geometrical parameters (bond length R in A0, bond

angle Ө in degrees) of Cytosine… (Water)1 complexes calculated at dft
methods with 6-311G(2d,2p) level .

Cytosine (Cy…..W1)
Paramete monomer N5-H11 H12 H11 H9
r B3LY B3PW B3LY B3PW B3LY B3PW B3LY B3PW B3LY B3PW
P 91 P 91 P 91 P 91 P 91
R(N1-C2) 1.350 1.346 1.350 1.346 1.352 1.347 1.352 1.348 1.351 1.347
R(N1-C6) 1.426 1.420 1.422 1.416 1.426 1.420 1.421 1.415 1.423 1.417
R(N1-H8) 1.007 1.006 1.007 1.007 1.006 1.006 1.007 1.006 1.007 1.006
R(C2-C3) 1.353 1.352 1.353 1.352 1.352 1.351 1.352 1.351 1.355 1.354
R(C2-H9) 1.081 1.082 1.081 1.082 1.081 1.083 1.081 1.082 1.081 1.083
R(C3-C4) 1.438 1.435 1.437 1.434 1.440 1.437 1.439 1.435 1.436 1.433
R(C3-H10) 1.078 1.079 1.078 1.079 1.077 1.079 1.078 1.079 1.078 1.079
R(C4-N5) 1.316 1.314 1.318 1.316 1.319 1.318 1.325 1.323 1.316 1.315
R(C4-N7) 1.355 1.351 1.353 1.349 1.349 1.346 1.346 1.342 1.357 1.353
R(N5-C6) 1.369 1.365 1.372 1.368 1.366 1.363 1.368 1.364 1.369 1.365
R(C6-O13) 1.213 1.212 1.211 1.211 1.215 1.214 1.214 1.213 1.215 1.214
R(N7-H11) 1.004 1.004 1.003 1.003 1.004 1.004 1.014 1.014 1.004 1.003
R(N7-H12) 1.001 1.001 1.001 1.001 1.008 1.008 1.001 1.001 1.001 1.001
R(O14-H16) 123.35 123.41 0.969 0.967 0.960 0.958 0.976 0.956 0.961 0.959
R(O14-H15) 121.65 121.64 0.959 0.957 0.961 0.959 0.958 0.976 0.961 0.959
R(H11-O14) 120.05 120.08 ……. …… ……. ……. 1.946 1.934 …… …….
Ө(C2N1C6) 116.98 116.98 123.30 123.34 123.22 123.28 123.17 123.23 123.73 123.78
Ө(C2N1H8) 115.00 114.95 121.65 121.65 121.71 121.71 121.69 121.68 121.23 121.22
Ө(N1C2C3) 116.11 116.20 120.16 120.17 120.07 120.11 120.24 120.29 119.54 119.59
Ө(N1C2H9) 118.22 118.16 116.93 116.93 116.92 116.93 116.85 116.85 116.60 116.61
Ө(C6N1H8) 122.97 122.94 115.05 115.01 115.07 115.00 115.15 115.09 115.04 115.00
Ө(N1C6N5) 116.14 115.98 116.05 116.20 116.27 116.35 116.10 116.13 116.13 116.21
Ө(N1C6O13 121.51 121.49 118.81 118.77 117.98 117.93 118.68 118.66 118.31 118.27
 )
Ө(C3C2H9) 122.36 122.53 122.91 122.89 123.01 122.96 122.91 122.86 123.86 123.80
Ө(C2C3C4) 123.98 124.04 116.32 116.18 116.32 116.16 116.63 116.47 116.36 116.19
Ө(C2C3H10) 119.07 119.10 121.52 121.51 121.71 121.66 121.45 121.43 121.41 121.39
Ө(C4C3H10) 116.95 116.86 122.16 122.31 121.97 122.18 121.92 122.10 122.23 122.42
Ө(C3C4N5) 120.37 120.28 123.58 123.65 123.64 123.69 122.79 122.81 124.09 124.14
Ө(C3C4N7) 118.07 117.96 119.08 119.02 118.89 118.97 119.52 119.60 119.12 119.14
Ө(N5C4N7) 122.03 122.03 117.34 117.33 117.48 117.34 117.69 117.58 116.79 116.73
Ө(C4N5C6) 125.67 125.63 120.58 120.46 120.48 120.40 121.07 121.06 120.16 120.09
Ө(C4N7H11) 119.90 120.01 118.60 118.56 117.21 117.08 119.04 118.89 118.06 117.97
Ө(C4N7H12) 121.85 121.79 122.57 122.72 120.72 120.73 121.98 121.96
Ө(N5C6O13 125.14 125.03 125.76 125.72 125.21 125.20 125.56 125.53
)
Ө(H11N7H1 119.55 11.65 120.22 120.20 120.24 120.38 119.96 120.07
2)
Ө(N7H11O1 …….. ……. …….. …….. 145.67 145.55 …….. ………
4)
Ө(H16O14H1 104.68 104.21 105.28 105.15 107.37 107.18 104.81 104.70
5)
Ө(H15O14H ……… …… …….. …….. 168.59 169.62 …….. ………
11)
Ө(H16O14H ……. ….. ……. …….. 84.04 83.20 …….. ………
11)

Table 5.1: Continued

Cytosine (Cy…..W1)
Parameter monomer O13-H8 O13 N5-O13
B3LYP B3PW B3LYP B3PW9 B3LYP B3PW91 B3LYP
91 1
R(N1-C2) 1.350 1.346 1.347 1.343 1.352 1.348 1.352
R(N1-C6) 1.426 1.420 1.411 1.405 1.416 1.411 1.419
R(N1-H8) 1.007 1.006 1.021 1.023 1.007 1.007 1.007
R(C2-C3) 1.353 1.352 1.355 1.355 1.352 1.352 1.353
R(C2-H9) 1.081 1.082 1.081 1.082 1.081 1.082 1.081
R(C3-C4) 1.438 1.435 1.433 1.430 1.438 1.434 1.437
R(C3-H10) 1.078 1.079 1.078 1.079 1.078 1.079 1.078
R(C4-N5) 1.316 1.314 1.318 1.317 1.318 1.316 1.319
R(C4-N7) 1.355 1.351 1.360 1.356 1.351 1.348 1.351
R(N5-C6) 1.369 1.365 1.362 1.357 1.361 1.357 1.369
R(C6-O13) 1.213 1.212 1.229 1.228 1.222 1.220 1.215
R(N7-H11) 1.004 1.004 1.006 1.005 1.005 1.004 1.005
R(N7-H12) 1.001 1.001 1.003 1.003 1.001 1.001 1.002
R(O14-H16) 123.35 123.41 0.961 0.959 0.960 0.958 0.962
R(O14-H15) 121.65 121.64 0.981 0.982 0.969 0.968 0.968
R(H8O14) 120.05 120.08 1.931 1.896 …… ……. …….
R(O13H15) 116.98 116.98 1.831 1.804 ……. ……. …….
Ө(C2N1C6) 115.00 114.95 122.50 122.52 122.92 122.98 123.14
Ө(C2N1H8) 116.11 116.20 122.46 122.74 121.60 121.61 121.62
Ө(N1C2C3) 118.22 118.16 120.46 120.49 120.11 120.14 120.24
Ө(N1C2H9) 122.97 122.94 116.60 116.63 116.85 116.87 116.85
Ө(C6N1H8) 116.14 115.98 115.04 114.74 115.48 115.42 115.24
Ө(N1C6N5) 121.51 121.49 117.36 117.53 116.83 116.91 116.18
Ө(N1C6O13) 122.36 122.53 118.66 118.55 118.02 117.92 118.76
Ө(N1H8O14) 123.98 124.04 145.39 145.77 …….. …….. ……..
Ө(C3C2H9) 119.07 119.10 122.94 122.88 123.04 122.99 122.91
Ө(C2C3C4) 116.95 116.86 116.04 115.90 116.23 116.07 116.36
Ө(C2C3H10) 120.37 120.28 121.62 121.58 121.45 121.43 121.48
Ө(C4C3H10) 118.07 117.96 122.34 122.52 122.32 122.50 122.17
Ө(C3C4N5) 122.03 122.03 123.71 123.75 123.57 123.64 123.28
Ө(C3C4N7) 125.67 125.63 119.44 119.50 119.48 119.51 119.40
Ө(N5C4N7) 119.90 120.01 116.83 116.74 116.94 116.85 117.32
Ө(C4N5C6) 119.93 119.81 120.35 120.26 120.80
Ө(C4N7H11) 116.21 116.22 118.09 117.99 118.72
Ө(C4N7H12) 119.90 120.03 122.03 122.03 121.75
Ө(N5C6O13) 123.98 123.93 125.15 125.17 125.06
Ө(H11N7H12) 117.70 117.94 119.88 119.98 119.53
Ө(H16O14H15) …….. 104.25 104.17 102.74 102.72 101.28
Ө(H15O14H11) …….. …….. ……. …….. …….. …….
Ө(H16O14H11) ……. ……… …….. …….. …….. …….
Ө(C6O13H15) …….. 110.07 109.64 ……. …….. …….
Ө(H15O14H8) ……… 77.06 76.95 …….. ……... …….
Ө(O14H15O13) ……… 153.40 154.02 …….. ……… …….
Ө(H16O14H8) ……… 113.04 113.01 …….. ……… ……..
Ө(C6N1C2C3) ……… 0.5275 0.5532 …….. …….. ……..

Table 6: Total energy E(in Hartree),Dipole moment µM (in Debye), Rotational

constants RA,RB,RC (in GHZ) of Cytosine… (Water)1 complexes calculated at
dft method at 6-311G(2d,2p) level .

N5-H11 H12 H11 H9

Parameter

B3LYP B3PW91 B3LYP B3PW91 B3LYP B3PW91 B3LYP B3PW91

-E -471.5148 -471.3302 -471.5162 -471.3315 -471.5257 -471.3409 -471.5130 -471.3286

µM 8.7940 8.8347 9.0246 8.9949 5.1499 5.2004 8.0159 7.9925

RA 2.01764 2.0302 3.8307 3.8552 2.2174 2.2256 2.0666 2.0773

 RB 1.30925 1.2974 0.7644 0.7588 1.3511 1.3641 0.9269 0.9206

RC 0.7940 0.7916 0.6373 0.6340 0.8396 0.8457 0.6399 0.6379

Table 6.1:-Continued

O13-H8 O13 N5-O13

Parameter
B3LYP B3PW91 B3LYP B3PW91 B3LYP

-E -471.5298 -471.3449 -471.5185 -471.3340 -471.5203

µM 5.6489 5.6684 8.0371 8.0193 8.3526

RA 3.7185 3.7361 2.4046 2.4209 2.0887

RB 0.9888 0.9990 1.0341 1.0324 1.3344

RC 0.7831 0.7903 0.7231 0.7238 0.8142

Table 7 :Condensed Fukui functions of the most favourable reactive sites of

Cytosine… (Water)1 complexes calculated at B3LYP/6-311G(2d,2p)level of
theory.

(Cy….W1)
Fukui Cytosine
function monomer
N5-H11 H12 H11 H9 013-H8 O13 N5-O13

(C2)0.3107 (C2)0.3061 (C2)0.3068 (C2)0.2998 (C2)0.3086 (C2)0.3066

fkn
 (O13)0.2151 (O14)0.1838 (O13)0.2163 (C3)0.2048 (C3)0.2179 (C3)0.2226 (O14)0.2615 (O14)0.2394
fk e

(C2) 0.2318 (C6)0.55423 (C2)0.2272 (C2)0.2243 (C2)0.2179 (C2)0.2192

fk r

Table 8 : NMR chemical shift values (in ppm) for Cytosine… (Water)1
complexes calculated at B3LYP/6-311G(2d,2p) level of theory

(Cy….W1)
Parameter N5-H11 H12 H11 H9 O13-H8 O13 N5-O13
C2 141.5765 139.7851 140.4679 144.2975 141.4814 140.8573 141.3566
C3 86.6931 87.0964 88.3204 85.2503 87.2858 87.8601 87.4204
C4 162.3695 162.7289 163.9667 162.1315 164.0744 162.3155 162.1349
C6 149.8008 150.8279 150.0182 151.1417 156.6411 152.9221 150.9480
H8 6.3337 6.0336 6.1701 6.1847 10.3536 6.3870 6.3255
H9 6.8525 6.7136 6.7640 7.9440 6.8714 6.8417 6.8372
H10 4.9038 4.8540 4.8797 4.8047 5.0240 5.0165 4.9648
H11 3.9533 3.9646 6.9610 3.9897 4.0209 4.3684 4.3830
H12 3.6399 6.1331 3.6888 3.4769 3.5012 3.7440 3.7402
H15 -1.2076 0.6200 0.4023 0.3804 5.5936 3.6461 3.2092
H16 3.5373 0.6590 5.0193 0.3441 0.4570 -0.7956 0.0328

Table 9: Hydrogen bond length R (in Å) ,Electron density ρ (in Å) ,

Laplacian of electron density 2ρ (in Å) and Stabilization energy E(2) (in
kcal/mol) for the Cytosine… (Water)1 complexes calculated at
B3LYP/6-311G(2d,2p) level of theory.

Cy Parameter H……y ρ 2ρ E(2)

…… ……
N5H11 014H16…..N5 2.1320 5.05

H12 N7H12….O14 2.0414 0.0187 0.0704 5.79

N7H11…..O14 1.9457 0.0229 0.0937 5.84

H11 014H16…..N5 1.9661 0.0287 0.0838 9.49

H9 C2H9…….O14 2.2728 0.0125 0.0453 2.34

O14H15……O13 1.8307 0.0347 0.1029 11.18

O13H8 N1H8……O14 1.9311 0.0282 0.0943 9.53
 O13 O14H15……O13 1.9936 0.0223 0.0740 5.00

N5O13 O14H15……N5 2.0456 0.0226 0.0676 6.32

Table 10: Optimised geometrical parameters (bond length R in A0, bond angle Ө in
degrees) forCytosine… (Water)2 complexes calculated at dft methods at
6-311G(2d,2p) level of theory.

Cytosine (Cy…..W2)
Parameter monomer O13&H9 O13&H12 O13&H8 O13-H8&H11
B3LYP B3PW91 B3LYP B3PW91 B3LYP B3PW91 B3LYP B3PW91 B3LYP B3PW91
R(N1-C2) 1.350 1.346 1.353 1.349 1.354 1.349 1.348 1.344 1.350 1.346
R(N1-C6) 1.426 1.420 1.413 1.408 1.416 1.411 1.407 1.402 1.409 1.403
R(N1-H8) 1.007 1.006 1.007 1.006 1.007 1.006 1.022 1.023 1.017 1.018
R(C2-C3) 1.353 1.352 1.354 1.353 1.351 1.350 1.355 1.354 1.354 1.353
R(C2-H9) 1.081 1.082 1.081 1.083 1.081 1.082 1.081 1.082 1.081 1.082
R(C3-C4) 1.438 1.435 1.435 1.432 1.440 1.437 1.432 1.429 1.435 1.431
R(C3-H10) 1.078 1.079 1.078 1.079 1.078 1.079 1.078 1.079 1.078 1.079
R(C4-N5) 1.316 1.314 1.319 1.317 1.322 1.320 1.319 1.317 1.328 1.326
R(C4-N7) 1.355 1.351 1.353 1.349 1.345 1.342 1.355 1.351 1.345 1.342
R(N5-C6) 1.369 1.365 1.360 1.357 1.358 1.354 1.362 1.358 1.361 1.357
R(C6-O13) 1.213 1.212 1.223 1.222 1.224 1.222 1.229 1.228 1.229 1.228
R(N7-H11) 1.004 1.004 1.004 1.004 1.005 1.004 1.004 1.004 1.013 1.014
R(N7-H12) 1.001 1.001 1.001 1.001 1.008 1.008 1.001 1.001 1.002 1.001
R(H14-O16) 123.35 123.41 0.969 0.969 0.970 0.969 0.981 0.981 0.976 0.976
R(H15-O16) 121.65 121.64 0.960 0.958 0.960 0.958 0.955 0.955 0.958 0.956
R(H18-O17) 120.05 120.08 0.961 0.959 0.961 0.959 0.977 0.955 0.977 0.978
R(H19-O17) 116.98 116.98 0.961 0.959 0.960 0.958 0.957 0.977 0.958 0.956
R(O13-H14) 115.00 114.95 1.983 1.979 1.983 1.982 1.746 1.733 ……. ……..
R(O16-H18) 116.11 116.20 …….. ……. ……. ……. 1.756 1.746 ……. ……..
R(H8-O17) 118.22 118.16 ……. ……. ……. ……. 1.826 1.816 1.902 1.879
R(H11-O16) 122.97 122.94 …….. …….. …….. …….. …….. …….. 1.949 1.933
R(O13-H18) 116.14 115.98 …….. …….. …….. …….. …….. …….. 1.850 1.826
Ө(C2N1C6) 121.51 121.49 123.32 123.36 122.81 122.87 122.19 122.20 122.31 122.33
Ө(C2N1H8) 122.36 122.53 121.23 121.22 121.69 121.68 119.21 119.17 121.71 121.85
Ө(N1C2C3) 123.98 124.04 119.56 119.62 120.11 120.15 120.88 120.95 120.75 120.79
Ө(N1C2H9) 119.07 119.10 116.60 116.63 116.80 116.81 116.14 116.13 116.43 116.43
Ө(C6N1H8) 116.95 116.86 115.46 115.42 115.50 115.45 118.60 118.63 115.98 115.82
Ө(N1C6N5) 120.37 120.28 116.85 116.93 117.00 117.07 117.46 117.55 117.18 117.29
Ө(N1C6O13) 118.07 117.96 118.09 118.00 117.78 117.70 119.47 119.46 119.31 119.26
Ө(C3C2H9) 122.03 122.03 123.84 123.75 123.09 123.04 122.98 122.92 122.82 122.78
Ө(C2C3C4) 125.67 125.63 116.48 116.32 116.43 116.27 115.84 115.69 116.50 116.37
Ө(C2C3H10) 119.90 120.01 121.34 121.33 121.64 121.60 121.68 121.65 121.51 121.50
Ө(C4C3H10) 122.18 122.36 121.93 122.13 122.48 122.66 121.99 122.14
Ө(C3C4N5) 123.65 123.72 123.21 123.27 123.53 123.57 122.46 122.49
Ө(C3C4N7) 119.59 119.60 119.38 119.47 119.65 119.69 120.01 120.11
Ө(N5C4N7) 116.76 116.68 117.42 117.26 116.83 116.74 117.53 117.39
Ө(C4N5C6) 120.14 120.05 120.45 120.38 120.09 120.04 120.80 120.73
Ө(C4N7H11) 118.08 117.98 117.16 117.02 118.13 118.03 119.08 118.88
Ө(C4N7H12) 121.98 121.97 122.69 122.85 121.95 121.94 120.68 120.69
Ө(N5C6O13) 125.05 125.07 125.22 125.23 123.07 122.99 123.51 123.45
Ө(H11N7H12) 119.94 120.04 120.15 120.12 119.93 120.03 120.24 120.43
Ө(C6O13H14) 115.13 115.83 115.13 115.54 133.01 132.69 …….. ……..
Ө(H14O16H15) 102.58 102.60 102.56 102.55 107.44 107.40 107.32 107.28
Ө(O16H1413) 163.50 164.71 163.33 164.04 170.32 170.70 …….. ……..
Ө(H18O17H19) 104.81 104.66 105.32 105.19 107.45 107.44 107.79 107.78
Ө(H14O16H18) …….. ……… …….. …….. 101.56 101.59 …….. ……..
Ө(H15O16H18) ……. ……… …….. …….. 150.99 151.01 …….. ……..
Ө(O16H18O17) …….. ……… …….. …….. 154.17 154.16 …….. ……..
Ө(H18O17H8) …….. ……… …….. …….. 102.31 101.79 82.52 82.19
Ө(H19O17H8) …….. ……… …….. …….. 150.51 150.76 147.62 148.43
Ө(N1H8O17) …….. ……… …….. ……… 179.17 179.03 …….. ……..
Ө(C6O13H18) …….. …….. …….. …….. …….. …….. 110.74 110.37
Ө(N7H11O16) ……. ……. ……. ……. ……. ……. 145.69 148.43
Ө(H14O16H11) …….. …….. …….. …….. …….. …….. 83.81 83.38
Ө(H15O16H11) …….. …….. …….. …….. …….. …….. 168.87 170.04
Ө(O17H18O13) …….. …….. …….. …….. …….. …….. 147.62 148.43

Table 10.1: Continued…

Cytosine (Cy…..W2)
Parameter monomer O13&N5 H9&H11 H11&O13
B3LYP B3PW91 B3LYP B3PW91 B3LYP B3PW91 B3LYP B3PW91
R(N1-C2) 1.350 1.346 1.350 1.346 1.353 1.349 1.353 1.349
R(N1-C6) 1.426 1.420 1.417 1.411 1.418 1.412 1.412 1.408
R(N1-H8) 1.007 1.006 1.007 1.007 1.007 1.006 1.007 1.007
R(C2-C3) 1.353 1.352 1.353 1.352 1.354 1.353 1.351 1.350
R(C2-H9) 1.081 1.082 1.080 1.082 1.082 1.083 1.080 1.082
R(C3-C4) 1.438 1.435 1.435 1.432 1.436 1.433 1.438 1.435
R(C3-H10) 1.078 1.079 1.078 1.079 1.078 1.079 1.078 1.079
R(C4-N5) 1.316 1.314 1.321 1.319 1.326 1.324 1.329 1.327
R(C4-N7) 1.355 1.351 1.351 1.347 1.348 1.344 1.343 1.340
R(N5-C6) 1.369 1.365 1.371 1.367 1.368 1.364 1.362 1.358
R(C6-O13) 1.213 1.212 1.215 1.213 1.216 1.215 1.222 1.220
R(N7-H11) 1.004 1.004 1.004 1.003 1.013 1.013 1.014 1.014
R(N7-H12) 1.001 1.001 1.002 1.001 1.001 1.001 1.002 1.001
R(H14-O16) 123.35 123.41 0.965 0.962 0.961 0.959 0.958 0.956
R(H15-O16) 121.65 121.64 0.964 0.963 0.961 0.959 0.975 0.975
R(H18-O17) 120.05 120.08 O.958 0.956 0.978 0.978 0.959 0.957
R(H19-O17) 116.98 116.98 0.972 0.971 0.958 0.956 0.971 0.969
R(O17-H11) 115.00 114.95 ……… ……. 1.960 1.948 ……. ……
R(O16-H11) 116.11 116.20 ……… ……. …….. ……. 1.933 1.908
R(H19-O13) 118.22 118.16 ……… …….. ……. ……. 1.920 1.922
Ө(C2N1C6) 122.97 122.94 123.25 123.32 123.56 123.61 122.94 123.01
Ө(C2N1H8) 116.14 115.98 121.68 121.70 121.28 121.28 121.73 121.75
Ө(N1C2C3) 121.51 121.49 120.12 120.14 119.74 119.81 120.16 120.18
Ө(N1C2H9) 122.36 122.53 116.90 116.93 116.53 116.52 116.80 116.81
Ө(C6N1H8) 123.98 124.04 115.06 114.98 115.16 115.11 115.33 115.24
Ө(N1C6N5) 119.07 119.10 116.34 116.41 116.07 116.10 116.83 116.86
Ө(N1C6O13) 116.95 116.86 118.35 118.28 118.83 118.80 117.95 117.82
Ө(C3C2H9) 120.37 120.28 122.98 122.93 123.73 123.67 123.05 123.00
Ө(C2C3C4) 118.07 117.96 116.41 116.27 116.86 116.69 116.74 116.60
Ө(C2C3H10) 122.03 122.03 121.52 121.49 121.34 121.32 121.42 121.40
Ө(C4C3H10) 125.67 125.63 122.07 122.24 121.81 121.99 121.84 122.01
Ө(C3C4N5) 119.90 120.01 123.43 123.49 122.84 122.86 122.63 122.69
Ө(C3C4N7) 119.08 119.07 119.67 119.74 119.56 119.62
Ө(N5C4N7) 117.49 117.44 117.49 117.40 117.81 117.70
Ө(C4N5C6) 120.44 120.37 120.93 120.93 120.71 120.66
Ө(C4N7H11) 119.02 118.97 119.07 118.94 119.28 119.07
Ө(C4N7H12) 121.67 121.64 120.68 120.68 120.63 120.63
Ө(N5C6O13) 125.31 125.31 125.11 125.09 125.23 125.32
 Ө(H11N7H12) 119.31 119.39 120.25 120.37 120.09 120.31
Ө(N7H11O17) …….. …….. 145.22 145.01 …….. ……...
Ө(H14O16H15) 101.97 101.73 104.81 104.66 108.40 108.08
Ө(H18O17H19) 106.81 106.65 107.19 107.04 103.90 103.79
Ө(H18O17H11) ……… ……… 82.66 81.94 …….. ……..
Ө(H19O17H11) ……… ……… 170.15 171.02 …….. ……..
Ө(O17H19O13) ……… ……… ……… …….. 178.37 179.91
Ө(N7H11O16) ……… ……… ……… …….. 146.16 146.36
Ө(H15O16H11) ……… ……… ……… ……... 84.76 84.63
Ө(H14O16H11) ……… ……… ……… ……… 166.85 167.29
Ө(C6O13H19) ……… ……… ……… ……… 125.45 130.44

Table 11: Total energy E(in Hartree),Dipole moment µM (in Debye), Rotational
constants RA,RB,RC (in GHZ) of Cytosine… (Water)2 complexes calculated at
dft method at 6-311G(2d,2p) level of theory .

O13&H9 O13&H12 O13&H8 O13-H8&H11

Para
meter
B3LYP B3PW91 B3LYP B3PW91 B3LYP B3PW91 B3LYP B3PW91

-E -547.9780 -547.7636 -547.9812 -547.7667 -547.9984 -547.7827 -547.9983 -547.7831

µM 10.3434 10.2888 10.4853 10.4030 4.3867 4.3979 3.5905 3.6169

RA 1.5749 1.5749 1.7564 1.7440 2.5119 2.5247 1.8875 1.8996

RB 0.5735 0.5711 0.5598 0.5597 0.6536 0.6579 0.7826 0.7908

RC 0.4204 0.4191 0.4245 0.4237 0.5187 0.5219 0.5532 0.5583

 Table 11.1: Continued…….

O13&N5 H9&H11 H11&O13

Parameter
B3LYP B3PW91 B3LYP B3PW91 B3LYP B3PW91

-E -547.9832 -547.7677 -547.9848 -547.7702 -547.9888 -547.7737

µM
11.9322 11.9134 7.4415 7.4721 8.2250 8.1446

RA
1.7364 1.7532 2.0439 2.0557 1.4273 1.4056

RB
0.7591 0.7590 0.5876 0.5867 0.9359 0.9184

RC
0.5291 0.5297 0.4564 0.4564 0.5652 0.5555

Table 12: Condensed Fukui functions of the most favourable reactive sites of
Cytosine… (Water)2 complexes calculated at B3LYP/6-311G(2d,2p)level of theory.

(Cy…..W2)
Fukui Cytosine
function monomer O13&H9 O13&H12 O13-H8 O13- O13&N5 H9&H11 O13&H11
H8&H11

(C2)0.3107 (C3)0.2140 (N5)0.9285 (O16)0.3283 (O17)0.2377

fkn
(O13)0.2151 (O16)0.2369 (C2)0.3015 (C2)0.3008 (C2)0.3034 (C3)0.2149 (C2)0.3044
fk e
(C2) 0.2318 (N5)0.4408 (N5)0.4906 (C2)0.2086 (C2)0.2169
fk r
 Table 13: NMR chemical shift values (in ppm) for Cytosine… (Water) 2
complexes calculated at B3LYP/6-311G(2d,2p) level of theory

(Cy…..W2)
Parameter

O13&H9 O13&H12 O13&H8 O13- O13&N5 H9&H11 H11&O13

H8&H11
C2 144.2800 139.5531 142.5410 141.1784 141.9166 143.9015 140.5281
C3 86.7398 88.5086 86.3302 88.2748 87.4648 87.1374 89.5020
C4 162.5866 163.0544 162.3996 164.0751 162.7389 164.2488 164.3498
C6 153.4929 153.2764 155.5188 155.1843 150.8637 150.5373 152.3570
H8 6.4003 6.2545 10.6606 9.2652 6.5071 6.3226 6.4103
H9 8.0827 6.7523 6.9099 6.8405 6.8909 7.9509 6.8010
H10 4.9464 5.0007 4.9830 4.9623 4.9805 4.8123 4.9924
H11 4.2649 4.2432 4.1226 6.9803 4.0503 6.7553 7.1373
H12 3.6537 6.4229 3.5870 3.7328 3.7556 3.5955 3.8467
H14 3.7873 3.7978 6.9705 5.0721 1.5184 0.3852 4.6479
H15 - 0.8498 -0.8610 0.2308 0.4074 1.7395 0.3601 0.4189
H18 0.4304 0.6687 5.9091 5.3390 4.3605 5.3161 4.0665
H19 0.3958 0.6982 0.1799 0.3447 -0.5104 0.3210 -1.2892
 Table 14: Hydrogen bond length R (in Å) ,Electron density ρ (in Å) ,
Laplacian of electron density 2ρ (in Å) and Stabilization energy E(2) (in
kcal/mol) for the Cytosine… (Water)2 complexes calculated at B3LYP/6-
311G(2d,2p) level of theory.

Species Parameter H……y ρ 2ρ E(2)

O13&H9 O16H14…..O13 1.983 0.0229 0.0757 5.24
C2H9……O17 2.250 0.0130 0.0475 2.57
O13&H12 O16H14…..O13 1.9829 0.0229 0.0758 5.25
N7H12 ….O17 2.0229 0.0195 0.0732 6.20
O13&H8 O16H14…..O13 1.7462 0.0380 0.1177 11.16
N1H8…..O17 1.8255 0.0310 0.1073 12.04
O17H18…..O16 1.7563 0.0357 0.1254 13.18
O13-H8&H11 O17H18….O13 1.8499 0.0327 0.1034 9.46
N1H8….O17 1.9022 0.0255 0.1042 6.39
N7H11…..O16 1.9486 0.0227 0.0931 5.75
O16H14…..N5 1.9627 0.0289 0.0843 9.60
O13&N5 O16H14…..O13 2.1129 0.0158 0.0571 1.49
O16H15…..O17 2.0361 0.0191 0.0718 3.70
O17H18….N5 2.0337 0.0239 0.0674 7.88
H9&H11 C2H9……O16 2.2635 0.0127 0.0462 2.43
N7H11….017 1.9600 0.0221 0.0913 5.38
O17H18…..N5 1.9417 0.0303 0.0860 10.67
H11&O13 N7H11…..O16 1.9329 0.0236 0.0959 6.14
O16H14…..N5 1.9922 0.0271 0.0801 8.75
O17H18…..O13 1.9202 0.0254 0.0845 5.75

Table 15 : Interaction energy for Cytosine… (Water) 1,Cytosine…

(Water)2 complexes calculated at B3LYP/6-311G(2d,2p) level of theory

(Cy…..W1) (Cy…..W2)
Sites Interation Sites Interaction
energy energy
N5-H11 -0.005293 O13&H9 -0.014263

H12 -0.006977 O13&H12 0.206070

H11 -0.015929 O13&H8 -0.033997

H9 -0.005374 O13-H8&H11 -0.032949

O13-H8 -0.017426 O13&N5 -0.017287

O13 -0.009683 H9&H11 ……….

N5-O13 -0.043208 H11&O13 -0.0234969