Tabela _DFTMPW1PW91_6311++gdp
-
Upload
henrique-caldas-chame -
Category
Documents
-
view
215 -
download
0
Transcript of Tabela _DFTMPW1PW91_6311++gdp
-
8/18/2019 Tabela _DFTMPW1PW91_6311++gdp
1/40
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 - $
%)
-
8/18/2019 Tabela _DFTMPW1PW91_6311++gdp
2/40
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···$a)
-
8/18/2019 Tabela _DFTMPW1PW91_6311++gdp
3/40
2.14255 2.55043
1.30031 1.29664
R(H - X) 0.93325 1.07413
δr(H - X) 0.01607 0.00762
0.00706 0.00339
Frequência de estiramento de ligação
Ciclopropano
HF HCN
- -- -
'(H - X) 4170.6925 3480.0085
(H - X) 137.5697 67.2297
δ'(H - X) - -
- -
HF HCN
- -
- -
'(H - X) 4170.6925 3480.0085
(H - X) 137.5697 67.2297
δ'(H - X) - -
- -
HF HCN
- -
- -
R(H···$%)
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)
-
8/18/2019 Tabela _DFTMPW1PW91_6311++gdp
4/40
'(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)
-
8/18/2019 Tabela _DFTMPW1PW91_6311++gdp
5/40
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
-
8/18/2019 Tabela _DFTMPW1PW91_6311++gdp
6/40
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
-
8/18/2019 Tabela _DFTMPW1PW91_6311++gdp
7/40
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
-
8/18/2019 Tabela _DFTMPW1PW91_6311++gdp
8/40
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
-
8/18/2019 Tabela _DFTMPW1PW91_6311++gdp
9/40
) & *
ciclopropeno 1,2 dimetilciclopropeno
- - -
1.50211 1.28962 1.29325
1,2 trans-dimetilciclopropano
C&H10'trans( C%H" C&H*
-
8/18/2019 Tabela _DFTMPW1PW91_6311++gdp
10/40
-
8/18/2019 Tabela _DFTMPW1PW91_6311++gdp
11/40
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
-
8/18/2019 Tabela _DFTMPW1PW91_6311++gdp
12/40
-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
-
8/18/2019 Tabela _DFTMPW1PW91_6311++gdp
13/40
-
8/18/2019 Tabela _DFTMPW1PW91_6311++gdp
14/40
-
8/18/2019 Tabela _DFTMPW1PW91_6311++gdp
15/40
-
8/18/2019 Tabela _DFTMPW1PW91_6311++gdp
16/40
-
8/18/2019 Tabela _DFTMPW1PW91_6311++gdp
17/40
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(
-
8/18/2019 Tabela _DFTMPW1PW91_6311++gdp
18/40
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(
-
8/18/2019 Tabela _DFTMPW1PW91_6311++gdp
19/40
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(
-
8/18/2019 Tabela _DFTMPW1PW91_6311++gdp
20/40
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(
-
8/18/2019 Tabela _DFTMPW1PW91_6311++gdp
21/40
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
-
8/18/2019 Tabela _DFTMPW1PW91_6311++gdp
22/40
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
-
8/18/2019 Tabela _DFTMPW1PW91_6311++gdp
23/40
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(
-
8/18/2019 Tabela _DFTMPW1PW91_6311++gdp
24/40
0 0 0/EC '23mol-1(
-
8/18/2019 Tabela _DFTMPW1PW91_6311++gdp
25/40
0.000000000000
0.0000000
0.00000000.000000
0
0.0000000
0
0
0
C5H
10 ··· NH
3
-
8/18/2019 Tabela _DFTMPW1PW91_6311++gdp
26/40
0
-
8/18/2019 Tabela _DFTMPW1PW91_6311++gdp
27/40
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(%)
-
8/18/2019 Tabela _DFTMPW1PW91_6311++gdp
28/40
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(%)
-
8/18/2019 Tabela _DFTMPW1PW91_6311++gdp
29/40
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(%)
-
8/18/2019 Tabela _DFTMPW1PW91_6311++gdp
30/40
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(%)
-
8/18/2019 Tabela _DFTMPW1PW91_6311++gdp
31/40
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
!
-
8/18/2019 Tabela _DFTMPW1PW91_6311++gdp
32/40
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
!
-
8/18/2019 Tabela _DFTMPW1PW91_6311++gdp
33/40
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(%)
-
8/18/2019 Tabela _DFTMPW1PW91_6311++gdp
34/40
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
-
8/18/2019 Tabela _DFTMPW1PW91_6311++gdp
35/40
"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
-
8/18/2019 Tabela _DFTMPW1PW91_6311++gdp
36/40
-
8/18/2019 Tabela _DFTMPW1PW91_6311++gdp
37/40
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
-
8/18/2019 Tabela _DFTMPW1PW91_6311++gdp
38/40
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
-
8/18/2019 Tabela _DFTMPW1PW91_6311++gdp
39/40
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
-
8/18/2019 Tabela _DFTMPW1PW91_6311++gdp
40/40
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