tabela _dftmpw1pw91_6311++gdp
TRANSCRIPT
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Parametros Estruturais
Comprimento de ligação 9 10
nomenclatura ácido fluorídrico ácido cianídrico
Mônômeros HF HCN
H-X 0.91718 1.06651
- -
Complexos
Ciclopropano
2.05639 2.48090
2.05795 2.48332
2.05717 2.48211
2.19246 2.59326
2.19392 2.59557
1.52069 1.51011
R(H - X) 0.92730 1.07116δr(H - X) 0.01012 0.00465
0.01908 0.00850
2.04353 2.46788
2.04643 2.471002.04498 2.46944
2.18220 2.58206
2.18491 2.58504
1.53097 1.51867
R(H - X) 0.92806 1.07116
δr(H - X) 0.01088 0.00465
Ca- C
b
C3H
6 ··· HF C
3H
6 ··· HCN
R1(H···σ)
R2(H···σ)
R!"#o
(H···σ)
R(H···$a)
R(H···$%)
R($a - $
%)
δr($a - $
%)
1! cis-dimetilciclopropano
C5H
10 ··· HF C
5H
10 ··· HCN
R1(H···σ)
R2(H···σ)R
!"#o(H···σ)
R(H···$a)
R(H···$%)
R($a - $
%)
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0.02288 0.01058
2.09657 2.58539
2.10047 2.61202
2.09852 2.59871
2.23107 2.69377
2.23474 2.71934
1.52588 1.51282
R(H - X) 0.92674 1.06997
δr(H - X) 0.00956 0.003460.02377 0.01071
Ciclopropeno
2.12316 2.67320
2.12377 2.67324
2.12346 2.67322
2.21967 2.75015
2.22025 2.75018
1.29480 1.29198
R(H - X) 0.92843 1.07092
δr(H - X) 0.01125 0.00441
0.00518 0.00236
2.04120 2.46645
2.04152 2.46665
2.04136 2.46655
2.14224 2.55023
δr($a - $
%)
1! trans-dimetilciclopropano
C5
H10
··· HF C5
H10
··· HCN
R1(H···σ)
R2(H···σ)
R!"#o
(H···σ)
R(H···$a)
R(H···$%)
R($a - $
%)
δr($a - $
%)
C3H
4 ··· HF C
3H
4 ··· HCN
R1(H···π)
R2(H···π)
R!"#o(H···π)R(H···$
a)
R(H···$%)
R($a & $
%)
δr($a & $
%)
1! -dimetilciclopropeno
C5H
8 ··· HF C
5H
8 ··· HCN
R1(H···π)
R2(H···π)
R!"#o
(H···π)
R(H···$a)
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2.14255 2.55043
1.30031 1.29664
R(H - X) 0.93325 1.07413
δr(H - X) 0.01607 0.00762
0.00706 0.00339
Frequência de estiramento de ligação
Ciclopropano
HF HCN
- -- -
'(H - X) 4170.6925 3480.0085
(H - X) 137.5697 67.2297
δ'(H - X) - -
- -
HF HCN
- -
- -
'(H - X) 4170.6925 3480.0085
(H - X) 137.5697 67.2297
δ'(H - X) - -
- -
HF HCN
- -
- -
R(H···$%)
R($a & $
%)
δr($a
& $%
)
'(HX···σ)(H
X···σ)
(H - X)$ (H - X)
1! cis-dimetilciclopropano
'(HX···σ)
(HX···σ)
(H - X)$ (H - X)
1! trans-dimetilciclopropano
'(HX···σ)
(HX···σ)
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'(H - X) 4170.6925 3480.0085
(H - X) 137.5697 67.2297
δ'(H - X) - -
- -
Ciclopropeno
HF HCN
- -
- -
'(H - X) 4170.6925 3480.0085
(H - X) 137.5697 67.2297
δ'(H - X) - -- -
HF HCN
- -
- -
'(H - X) 4170.6925 3480.0085(H - X) 137.5697 67.2297
δ'(H - X) - -
- -
(H - X)$ (H - X)
'(HX···π)
(HX···π)
(H - X)$ (H - X)
1! -dimetilciclopropeno
'(HX···π)
(HX···π)
(H - X)$ (H - X)
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11 1! " #
água amônia ciclopropano
0.95763 1.01198 - -
- - 1.50161 1.50809
2.38396 2.79416
2.45228 2.80204
2.41812 2.79810
2.50068 2.89369
2.56590 2.90130
1.51017 1.50478
0.96082 1.012640.00319 0.00066
0.00856 0.00317
2.40246 2.85125
2.44587 2.905862.42417 2.87855
2.51945 2.94974
2.56088 3.00256
1.51765 1.51175
0.96073 1.01247
0.00310 0.00049
1,2 cis-dimetilciclopropano
H!$ NH% C%H# C&H10'cis(
C3H
6 ··· H
! C
3H
6 ··· NH
3
C5H
10 ··· H
! C
5H
10 ··· NH
3
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0.00956 0.00366
2.54987 3.24759
2.61898 3.27438
2.58442 3.26098
2.65945 3.33356
2.72578 3.35966
1.51108 1.50436
0.95991 1.01207
0.00228 0.000090.00897 0.00225
#n*ert#"o
2.45744 0.00000
2.47133 0.00000
2.46439 0.00000
2.54095
2.55439
1.29217
0.96123
0.00360 -1.01198
0.00255 -1.28962
2.37322 2.79501
2.37444 2.79663
2.37383 2.79582
2.46020 2.86899
C5
H10
··· H
! C5
H10
··· NH3
C3H
4 ··· H
! C
3H
4 ··· NH
3
C5H
8 ··· H
! C
5H
8 ··· NH
3
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2.46138 2.87057
1.29677 1.29463
0.96317 1.01324
0.00554 0.00126
1.29677 1.29463
- - 124.3979 69.00000- - 1.9101 0.95600
3884.6627 3522.9709 3928.6191 3412.82860
12.1273 1.4229 774.3880 253.56960
- - -242.0734 -67.1799
- - 5.6291 3.7717
- - 122.8480
- - 1.3634
3884.6627 3522.9709 3909.2973
12.1273 1.4229 708.7104
- - -261.39520 -3480.0085
- - 5.15165 0.0000
- -
- -
H!$ NH
%C
3H
6 ··· HF C
3H
6 ··· HCN
H!$ NH
%C
5H
10 ··· HF C
5H
10 ··· HCN
H!$ NH
%C
5H
10 ··· HF C
5H
10 ··· HCN
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3884.6627 3522.9709
12.1273 1.4229
- - -4170.69250 -3480.00850
- - 0.00000 0.00000
- -
- -
3884.6627 3522.9709
12.1273 1.4229
- - -4170.69250 -3480.00850- - 0.00000 0.00000
- -
- -
3884.6627 3522.970912.1273 1.4229
- - -4170.69250 -3480.00850
- - 0.00000 0.00000
H!$ NH
%C
3H
4 ··· HF C
3H
4 ··· HCN
H!$ NH
%C
5H
8 ··· HF C
5H
8 ··· HCN
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) & *
ciclopropeno 1,2 dimetilciclopropeno
- - -
1.50211 1.28962 1.29325
1,2 trans-dimetilciclopropano
C&H10'trans( C%H" C&H*
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76.8923 47.59190.0929 0.9244
3846.6977 3519.5470
117.1413 6.5465
-37.9650 -3.4239
9.6593 4.6008
-3884.6627 -3522.97090
0.0000 0.00000
C3H
6 ··· H
! C
3H
6 ··· NH
3
C5H
10 ··· H
! C
5H
10 ··· NH
3
C5H
10 ··· H
! C
5H
10 ··· NH
3
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-3884.66270 -3522.97090
0.00000 0.00000
#n*ert#"o
-3884.66270 -3522.970900.00000 0.00000
-3884.66270 -3522.97090
0.00000 0.00000
C3H
4 ··· H
! C
3H
4 ··· NH
3
C5H
8 ··· H
! C
5H
8 ··· NH
3
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Par+metros Eletrônicos
ácido fluorídrico ácido cianídrico água
Mônômeros HF HCN
E 'Hartree(
E,PE 'Hartree(
0 0 0
Complexos
Ciclopropano
E'CP( 'Hartree(
..E 'Hartree(
E'.CP('Hartree( 0.000000000000 0 0
E,PE 'Hartree(
/E'Hartree( 0.0000000 0 0
0.000000000000 0 0
/,PE 'Hartree( 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
H!$
,PEC$
C3H
6 ··· HF C
3H
6 ··· HCN C
3H
6 ··· H
!
,PEC$
/E..E'Hartree(
/,PEC$
/EC 'Hartree(
/E '23mol-1(
/E..E '23mol-1(
/,PEC$ '23mol-1(
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0.0000 0.0000 0.0000
Ciclopropeno
E'CP( 'Hartree(
..E 'Hartree(
E'.CP( 'Hartree( 0 0 0
E,PE 'Hartree(
/E'Hartree( 0.0000000 0.0000000 0.0000000
0.0000000 0 0
/,PE 'Hartree( 0.000000 0.000000 0.000000
0 0 0
0.0000000 0 0
0 0 0
0 0 0
0 0 0
0 0 0
/EC '23mol-1(
C3H
4 ··· HF C
3H
4 ··· HCN C
3H
4 ··· H
!
,PEC$
/E..E'Hartree(
/,PEC$
/EC 'Hartree(
/E '23mol-1(
/E..E '23mol-1(
/,PEC$ '23mol-1(
/EC '23mol-1(
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amônia ciclopropano
0 0 0 0
E'CP( 'Hartree(
..E 'Hartree(
0 E'.CP('Hartree( 0.000000000000
E,PE 'Hartree(
0 /E'Hartree( 0.0000000
0 0
0.000000 /,PE 'Hartree( 0.000000
0.000000 0
0.0000 0
0.0000 0
0.0000 0
0.0000 0
1,2 cis-dimetilciclopropano 1,2 trans-dimetilciclopropano
NH%
C%H
#C
&H
10'cis( C
&H
10'trans(
1! cis-dimetilciclopropano
C3H
6 ··· NH
3C
5H
10 ··· HF
,PEC$
/E..E'Hartree(
/,PEC$
/EC 'Hartree(
/E '23mol-1(
/E..E '23mol-1(
/,PEC$ '23mol-1(
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0.0000 0
E'CP( 'Hartree(
..E 'Hartree(
0 E'.CP('Hartree( 0
E,PE 'Hartree(0.0000000 /E'Hartree( 0.0000000
0 0
0.000000 /,PE 'Hartree( 0
0 0
0 0
0 0
0 0
0 0
0 0
/EC '23mol-1(
1! -dimetilciclopropeno
C3H
4 ··· NH
3C
5H
8 ··· HF
,PEC$
/E..E'Hartree(
/,PEC$
/EC 'Hartree(
/E '23mol-1(
/E..E '23mol-1(
/,PEC$ '23mol-1(
/EC '23mol-1(
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ciclopropeno 1,2 dimetilciclopropeno
0 0
0 0 0.000000000000
0.0000000 0.0000000 0.0000000
0 0 00.000000 0.000000 0.000000
0 0 0
0 0 0
0 0 0
0 0 0
0 0 0
C%H
"C
&H
*
C5H
10 ··· HCN C
5H
10 ··· H
! C
5H
10 ··· NH
3
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0 0 0
0 0 0
0.0000000 0.0000000 0.0000000
0 0 0
0 0 0
0 0 0
0 0 0
0 0 0
0 0 0
0 0 0
0 0 0
C5H
8 ··· HCN C
5H
8 ··· H
! C
5H
8 ··· NH
3
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E'CP( 'Hartree(
..E 'Hartree(
E'.CP('Hartree( 0.000000000000 0.000000000000 0.000000000000
E,PE 'Hartree(
/E'Hartree( 0.0000000 0 0
0.0000000 0 0
/,PE 'Hartree( 0.000000 0.000000 0.000000
0 0 0
0.0000000 0.0000000 0.0000000
0 0 0
0 0 0
0 0 0
1! trans-dimetilciclopropano
C5H
10 ··· HF C
5H
10 ··· HCN C
5H
10 ··· H
!
,PEC$
/E..E'Hartree(
/,PEC$
/EC 'Hartree(
/E '23mol-1(
/E..E '23mol-1(
/,PEC$ '23mol-1(
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0 0 0/EC '23mol-1(
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0.000000000000
0.0000000
0.00000000.000000
0
0.0000000
0
0
0
C5H
10 ··· NH
3
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0
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Parametros N$
doadores de protons
ácido fluorídrico ácido cianídrico
Mônômeros HF HCN
- -
- -
ns(%)np(%)
Complexos
Ciclopropano c1 e c2
ns(%)
np(%)
kcal/molᶧ
0.0000 0.0000
0.0000 0.0000
0.0000 0.0000
0.0000 0.0000
#V!"$ #V!"$
#V!"$ #V!"$
m #V!"$ #V!"$
#V!"$ #V!"$#V!"$ #V!"$
&'
&H
&C1
&C2
n('-H
)
n('-H
)
H*b+*,*ao spm
C3H
6 ··· HF C
3H
6 ··· HCN
&'
&H
&C1
&C2
n('-H
)
n('-H
)
H*b+*,*ao spm
+(,$-$ → σ*X-H)ᶧ
&'
&H
&C1
&C2
∆n('-H
)
∆n('-H
)
∆s(%) ∆p(%)
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Ciclopropeno
ns(%)
np(%)
kcal/molᶧ
uando 5or dupla ligação pegao o 6d !0.0000 0.0000
0.0000 0.0000
0.0000 0.0000
0.000 0.000
#V!"$ #V!"$
#V!"$ #V!"$
m #V!"$ #V!"$
#V!"$ #V!"$#V!"$ #V!"$
1.97401
1.78
35.97
64.03
1.94552
99.990.01
99.99
C3H
4 ··· HF C
3H
4 ··· HCN
&'
&H
&C1
&C2
n('-H
)
n('-H
)
H*b+*,*ao spm
+(,$-$ → σ*X-H)ᶧ
&'
&H
&C1
&C2
∆n('-H
)
∆n('-H
)
∆s(%) ∆p(%)
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receptores dos protons
água amônia ciclopropano
- -
- -
- -
- -
- -
- -
- -
- -- -
ns(%)
np(%)
kcal/molᶧ
0.0000 0.0000
0.0000 0.0000
0.0000 0.0000
0.0000 0.0000
#V!"$ #V!"$
#V!"$ #V!"$
#V!"$ #V!"$ m
#V!"$ #V!"$#V!"$ #V!"$
1,2 cis-dimetilciclopropano
H!$ NH% C%H# C&H10'cis(
1! cis-dimetilciclopropano
C3H
6 ··· H
! C
3H
6 ··· NH
3
&'
&H
&C2
&C3
n('-H
)
n('-H
)
H*b+*,*ao spm
+(,$-$ → σ*X-H)ᶧ
&'
&H
&C2
&C3
∆n('-H
)
∆n('-H
)
∆s(%) ∆p(%)
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ns(%)
np(%)
kcal/molᶧ
0.0000 0.0000
0.0000 0.0000
0.0000 0.0000
0.000 0.000
#V!"$ #V!"$
#V!"$ #V!"$
#V!"$ #V!"$ m
#V!"$ #V!"$#V!"$ #V!"$
1.97413 1.97396
1.78 1.78
35.94 36.03
64.06 63.97
1.94497 1.94669
99.99 10.01 0
99.99 100
1! -dimetilciclopropeno
C3H
4 ··· H
! C
3H
4 ··· NH
3
&'
&H
&C2
&C3
n('-H
)
n('-H
)
H*b+*,*ao spm
+(,$-$ → σ*X-H)ᶧ
&'
&H
&C2
&C3
∆n('-H
)
∆n('-H
)
∆s(%) ∆p(%)
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ciclopropeno 1,2 dimetilciclopropeno
- - -
- - -
- - -
- - -
- - -
- - -- - -
c2 e c3
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
#V!"$
#V!"$ #V!"$ #V!"$
#V!"$ #V!"$ #V!"$
#V!"$ #V!"$ #V!"$#V!"$ #V!"$ #V!"$
1,2 trans-dimetilciclopropano
C&H10'trans( C%H" C&H*
C5H
10 ··· HF C
5H
10 ··· HCN C
5H
10 ··· H
!
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0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
#V!"$ #V!"$
#V!"$ #V!"$ #V!"$
#V!"$ #V!"$ #V!"$
#V!"$ #V!"$ #V!"$#V!"$ #V!"$ #V!"$
1.96217 1.96149 1.96162
1.7 1.68 1.68
37.1 37.27 37.26
62.9 62.73 62.74
1.91591 1.91858 1.9183
99.99 99.99 99.990.03 0.01 0.01
99.97 99.99 99.99
C5H
8 ··· HF C
5H
8 ··· HCN C
5H
8 ··· H
!
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orma
ns(%)
np(%)
kcal/molᶧ
0.0000 0.0000
0.0000 0.0000
0.0000 0.0000
0.0000 0.0000
#V!"$ #V!"$
#V!"$ m #V!"$
#V!"$ #V!"$#V!"$ #V!"$
1! trans-dimetilciclopropano
C5H
10 ··· NH
3C
5H
10 ··· HF
&'
&H
&C1
&C3
n('-H
)
n('-H
)
H*b+*,*ao spm
+(,$-$ → σ*X-H)ᶧ
&'
&H
&C1
&C3
∆n('-H
)
∆n('-H
)
∆s(%) ∆p(%)
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0.0000
0.0000
0.0000
0.0000
#V!"$
#V!"$
#V!"$
#V!"$#V!"$
1.96134
1.68
37.36
62.64
1.91960
10
100
C5H
8 ··· NH
3
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"ua l#/ae "e #"ro/n#o
c1 e c3
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
#V!"$ #V!"$ #V!"$
#V!"$ #V!"$ #V!"$
#V!"$ #V!"$ #V!"$#V!"$ #V!"$ #V!"$
C5H
10 ··· HCN C
5H
10 ··· H
! C
5H
10 ··· NH
3
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7ensidade do ponto cr8tico da ligação H
ácido fluorídrico
Mônômeros HF
Complexos
Ciclopropano 'a(
0
0.00000000000
Ciclopropeno
0
0
7ensidade da ligação H
Complexos
Ciclopropano
ρ
r
C3H
6 ··· HF
ρ
r
∆ρ
r
1! cis-dimetilciclopropano
C5H
10 ··· HF
ρ
r
∆ρ r
1! trans-dimetilciclopropano
C5H
10 ··· HF
ρ
r
∆ρ r
C3H
4 ··· HF
ρ
r
∆ρ r
1! -dimetilciclopropeno
C5H
8 ··· HF
ρ r
∆ρ
r
C3H
6 ··· HF
ρ r
∇
2
ρ
r
-
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Ciclopropeno
1! cis-dimetilciclopropano
C5H
10 ··· HF
ρ r
∇
2
ρ r
1! trans-dimetilciclopropanoC
5H
10 ··· HF
ρ r
∇
2
ρ r
C3H
4 ··· HF
ρ r
∇
2
ρ r
1! -dimetilciclopropeno
C5H
8 ··· HF
ρ r
∇
2
ρ r
-
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ácido cianídrico água amônia
HCN
0 0 0
0.00000000000 0.00000000000 0.00000000000
0 0 0
0 0 0
H!$ NH%
C3H
6 ··· HCN C
3H
6 ··· H
! C
3H
6 ··· NH
3
C5H
10 ··· HCN C
5H
10 ··· H
! C
5H
10 ··· NH
3
C5H
10 ··· HCN C
5H
10 ··· H
! C
5H
10 ··· NH
3
C3H
4 ··· HCN C
3H
4 ··· H
! C
3H
4 ··· NH
3
C5H
8 ··· HCN C
5H
8 ··· H
! C
5H
8 ··· NH
3
C3H
6 ··· HCN C
3H
6 ··· H
! C
3H
6 ··· NH
3
-
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C5H
10 ··· HCN C
5H
10 ··· H
! C
5H
10 ··· NH
3
C5H
10 ··· HCN C
5H
10 ··· H
! C
5H
10 ··· NH
3
C3H
4 ··· HCN C
3H
4 ··· H
! C
3H
4 ··· NH
3
C5H
8 ··· HCN C
5H
8 ··· H
! C
5H
8 ··· NH
3