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il-0.8.ff
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# il-0.8.ff (kJ/mol, A, deg), version 2014/02/25
# Molecular force field for ionic liquids, charges scaled by 0.8
# Agilio Padua
# questions to: [email protected]
ATOMS
# typ m/u q/e pot pars
# dialkylimidazolium JPCB 108(2004)2038
C1 CT 12.011 -0.136 lj 3.50 0.27614
C2 CT 12.011 0.008 lj 3.50 0.27614
CE CT 12.011 -0.040 lj 3.50 0.27614
CS CT 12.011 -0.096 lj 3.50 0.27614
CT CT 12.011 -0.144 lj 3.50 0.27614
CR CR 12.011 -0.088 lj 3.55 0.29288
CW CW 12.011 -0.104 lj 3.55 0.29288
HCR HA 1.008 0.168 lj 2.42 0.12552
HCW HA 1.008 0.168 lj 2.42 0.12552
HC HC 1.008 0.048 lj 2.50 0.12552
H1 HC 1.008 0.104 lj 2.50 0.12552
NA NA 14.007 0.120 lj 3.25 0.71128
# dialkylmethylmidazolium JPCB112(2008)5039
CRM CR 12.011 0.152 lj 3.55 0.29288
NAM NA 14.007 0.032 lj 3.25 0.71128
CCR CT 12.011 -0.208 lj 3.50 0.27614
# imidazolium fluoroalkyl JPCB114:3592(2010)
# fluoroalkyl OPLS-AA JPCA105:4118(2001)
C1H CT 12.011 -0.040 lj 3.50 0.27614
C3F CF 12.011 0.096 lj 3.50 0.27614
CTF CF 12.011 0.288 lj 3.50 0.27614
CSF CF 12.011 0.192 lj 3.50 0.27614
F F 18.998 -0.096 lj 2.95 0.22175
# ammonium, pyrrolidinium JPCB108(2004)16893
N4 NT 14.007 0.096 lj 3.25 0.71128
N3 NT 14.007 0.024 lj 3.25 0.71128
H3 HN 1.008 0.248 lj 0.00 0.00000
# phosphonium OPLS-AA, JPCB110(2006)19586
P3 PT 30.974 0.544 lj 3.74 0.83680
C1P CT 12.011 -0.248 lj 3.50 0.27614
# sodium cation
Na Na 22.990 +0.800 lj 3.33 0.01160
# tetrafluoroborate anion
B B 10.811 0.768 lj 3.58 0.39750
FB F 18.998 -0.392 lj 3.12 0.25520
# hexafluorophosphate JCSPerkin2(1999)2365
P P 30.974 1.072 lj 3.74 0.83680
FP F 18.998 -0.312 lj 3.12 0.25520
# chloride JPCB108(2004)2038
Cl Cl 35.453 -0.800 lj 3.65 0.83000
# bromide JPCB110(2006)19586
Br Br 79.904 -0.800 lj 3.97 0.86000
# bistriflamide JPCB108(2004)16893
F1 FB 18.998 -0.128 lj 2.95 0.22175
CBT CF 12.011 0.280 lj 3.50 0.27614
SBT SB 32.066 0.816 lj 3.55 1.04600
OBT OB 15.999 -0.424 lj 2.96 0.87864
NBT NB 14.000 -0.528 lj 3.25 0.71128
# triflate JPCB108(2004)16893
OTF OB 15.999 -0.504 lj 2.96 0.87864
# longer perfluoroalkanesulfonylamides
C1F CF 12.011 0.152 lj 3.50 0.27614
# bis(fluorosulfonyl)amide
FSI FB 18.998 -0.104 lj 2.95 0.22175
# dicyanamide JPCB110(2006)19586
N3A N3 14.000 -0.608 lj 3.25 0.71128
CZA CZ 12.011 0.512 lj 3.30 0.27614
NZA NZ 14.000 -0.608 lj 3.20 0.71128
# acetate OPLS-AA
O2 O2 15.999 -0.640 lj 2.96 0.87860
CO2 CO 12.011 0.560 lj 3.75 0.43930
CTA CT 12.011 -0.224 lj 3.50 0.27614
# alkylsulfates JPCB112(2008)5039
SO SO 32.066 0.944 lj 3.55 1.04600
OS4 OS 15.999 -0.520 lj 3.15 0.83700
OC4 OC 15.999 -0.360 lj 2.90 0.58600
CS4 CT 12.011 0.176 lj 3.50 0.27600
HS4 HC 1.008 0.000 lj 2.50 0.12600
# alkylsulfonates JPCB112(2008)5039
OS3 OS 15.999 -0.544 lj 3.15 0.83700
CS3 CT 12.011 -0.112 lj 3.50 0.27600
HS3 HC 1.008 0.000 lj 2.50 0.12600
BONDS
# i j pot re/A ka/kJmol-1
# alkanes OPLS-AA JACS118(1996)11225, JPC100(1996)18010
HC CT cons 1.090 2845.0
CT CT harm 1.529 2242.0
# dialkylimidazolium JPCB108(2004)2038
CR HA cons 1.080 2845.0
CW HA cons 1.080 2845.0
CR NA harm 1.315 3992.0
CW NA harm 1.378 3574.0
CW CW harm 1.341 4352.0
NA CT harm 1.466 2820.0
# dialkylimethylmidazolium JPCB112(2008)5039
CR CT harm 1.510 2653.0
# fluoroalkyl JPCA105(2001)4118, JPCA106(2002)10116
CT CF harm 1.529 2242.6
F CF harm 1.332 3071.1
CF CF harm 1.529 2242.6
# ammonium, pyrrolidinium OPLS-AA JACS121(1999)4827, AMBER
NT CT harm 1.471 3071.0
HN NT cons 1.010 3632.0
# phosphonium OPLS-AA JPCB110(2006)19586
PT CT harm 1.81 3550.0
# tetrafluoroborate
B F harm 1.394 3235.0
# hexafluorophosphate JCSPerkin2(1999)2365
P F harm 1.606 3100.0
# triflate and bistriflamide JPCB108(2004)16893
FB CF harm 1.323 3698.0
CF SB harm 1.818 1950.0
SB OB harm 1.437 5331.0
NB SB harm 1.570 3137.0
# bis(fluorosulfonyl)amide
FB SB harm 1.575 1879.0
# dicyanamide JPCB110(2006)19586
N3 CZ harm 1.310 4206.0
CZ NZ harm 1.157 7746.0
# acetate OPLS-AA JPCB (2004)
CO O2 harm 1.250 5489.0
CT CO harm 1.522 2653.0
# alkylsulfates JPCB112(2008)5039
CT OC harm 1.402 745.8
OS SO harm 1.455 5331.0
OC SO harm 1.633 1789.6
# alkylsulfonates JPCB112(2008)
CT SO harm 1.792 1970.0
ANGLES
# i j k pot th/deg ka/kjmol-1
# alkyl OPLS-AA JACS118(1996)11225, JPC100(1996)18010
CT CT CT harm 112.7 488.3
CT CT HC harm 110.7 313.8
HC CT HC harm 107.8 276.1
# dialkylimidazolium JPCB108(2004)2038
CW NA CR harm 108.0 585.8
CW NA CT harm 125.6 585.8
CR NA CT harm 126.4 585.8
NA CR HA harm 125.1 292.9
NA CR NA harm 109.8 585.8
NA CW CW harm 107.1 585.8
NA CW HA harm 122.0 292.9
CW CW HA harm 130.9 292.9
NA CT HC harm 110.7 313.8
NA CT CT harm 112.7 488.3
# dialkylimethylmidazolium JPCB112(2008)5039
CT CR NA harm 125.8 585.8
CR CT HC harm 110.7 313.8
# fluoroalkyl JPCA105(2001)4118, JPCA106(2002)10116
HC CT CF harm 110.7 313.8
F CF CT harm 109.5 418.4
CT CF CF harm 112.7 488.3
CT CT CF harm 112.7 488.3
F CF F harm 109.1 644.3
F CF CF harm 109.5 418.4
CF CF CF harm 112.7 488.3
# ammonium, pyrrolidinium OPLS-AA JACS121(1999)4827, AMBER
NT CT CT harm 109.5 669.4
CT NT CT harm 109.5 418.4
HC CT NT harm 109.5 209.2
HN NT CT harm 109.5 418.4
# phosphonium OPLS-AA, JPCB110(2006)19586
CT PT CT harm 109.5 607.8
HC CT PT harm 110.1 389.9
CT CT PT harm 115.2 509.1
# tetrafluoroborate anion
F B F harm 109.5 669.5
# hexafluorophosphate JCSPerkin2(1999)2365
F P F harm 90.0 1165.0
# triflate and bistriflamide JPCB108(2004)16893
FB CF FB harm 107.1 781.0
FB CF SB harm 111.7 694.0
OB SB OB harm 118.5 969.0
CF SB OB harm 102.6 870.0
NB SB OB harm 113.6 789.0
NB SB CF harm 103.5 764.0
SB NB SB harm 125.6 671.0
# longer perfluoroalkanesulfonylamides
SB CF CF harm 115.9 418.4
# bis(fluorosulfonyl)amide
F SB OB harm 104.1 1077.0
F SB NB harm 103.0 902.0
# dicyanamide JPCB110(2006)19586
CZ N3 CZ harm 118.5 362.0
N3 CZ NZ cons 175.2 425.0
# acetate OPLS-AA JPCB (2004)
O2 CO O2 harm 126.0 669.4
CT CO O2 harm 117.0 585.8
HC CT CO harm 109.5 298.9
# alkylsulfates JPCB112(2008)5039
OS SO OS harm 114.0 969.0
OC SO OS harm 103.5 1239.6
CT OC SO harm 116.6 300.5
HC CT OC harm 109.7 488.7
CT CT OC harm 107.8 765.6
# alkylsulfonates JPCB112(2008)5039
CT SO OS harm 104.5 870.0
HC CT SO harm 107.3 390.3
CT CT SO harm 113.3 583.0
DIHEDRALS
# i j k l pot v1 v2 v3 v4
# alkanes OPLS-AA JACS118(1996)11225, JPC100(1996)18010
HC CT CT HC opls 0.0000 0.0000 1.3305 0.0000
CT CT CT HC opls 0.0000 0.0000 1.5313 0.0000
CT CT CT CT opls 7.2800 -0.6569 1.1673 0.0000
# dialkylimidazolium JPCB108(2004)2038
CW NA CR NA opls 0.0000 19.4600 0.0000 0.0000
CW NA CR HA opls 0.0000 19.4600 0.0000 0.0000
CT NA CR NA opls 0.0000 19.4600 0.0000 0.0000
CT NA CR HA opls 0.0000 19.4600 0.0000 0.0000
CR NA CW CW opls 0.0000 12.5500 0.0000 0.0000
CR NA CW HA opls 0.0000 12.5500 0.0000 0.0000
CT NA CW CW opls 0.0000 12.5500 0.0000 0.0000
CT NA CW HA opls 0.0000 12.5500 0.0000 0.0000
NA CW CW NA opls 0.0000 44.9800 0.0000 0.0000
NA CW CW HA opls 0.0000 44.9800 0.0000 0.0000
HA CW CW HA opls 0.0000 44.9800 0.0000 0.0000
CW NA CT HC opls 0.0000 0.0000 0.5190 0.0000
CR NA CT HC opls 0.0000 0.0000 0.0000 0.0000
CW NA CT CT opls -7.1535 6.1064 0.7939 0.0000
CR NA CT CT opls -5.2691 0.0000 0.0000 0.0000
NA CT CT CT opls -7.4797 3.1642 -1.2026 0.0000
NA CT CT HC opls 0.0000 0.0000 0.3670 0.0000
# dialkylimethylmidazolium JPCB112(2008)5039
CW NA CR CT opls 0.0000 19.4600 0.0000 0.0000
CT NA CR CT opls 0.0000 19.4600 0.0000 0.0000
NA CR CT HC opls 0.0000 0.0000 0.0000 0.0000
# fluoroalkyl JPCA105(2001)4118 JPCA106(2002)10116
HC CT CF F opls 0.0000 0.0000 1.2134 0.0000
F CF CT HC opls 0.0000 0.0000 1.2134 0.0000
F CF CT CT opls 0.0000 0.0000 1.9372 0.0000
F CF CF CT opls 0.0000 0.0000 2.7656 0.0000
HC CT CT CF opls 0.0000 0.0000 0.5565 0.0000
HC CT CF CF opls 0.0000 0.0000 0.7573 0.0000
CF CF CF CT opls 14.6750 -0.9179 -2.8980 -2.0174
CF CF CT CT opls -0.5881 -0.7642 -0.3170 -0.3179
CF CT CT NA opls 0.0000 0.0000 0.0000 0.0000
F CF CF F opls -10.4600 0.0000 1.0460 0.0000
F CF CF CF opls 1.2552 0.0000 1.6736 0.0000
CF CF CF CF opls 27.7064 3.9664 -5.8074 -8.8617
# ammonium, pyrrolidinium OPLS-AA JACS121(1999)4827
HC CT CT NT opls -4.2384 -2.9665 1.9790 0.0000
CT CT CT NT opls 10.0081 -2.8200 2.3012 0.0000
CT NT CT CT opls 1.7405 -0.5356 2.9079 0.0000
HC CT NT CT opls 0.0000 0.0000 2.3430 0.0000
HN NT CT HC opls 0.0000 0.0000 0.0000 0.0000
HN NT CT CT opls 0.0000 0.0000 0.0000 0.0000
# cholinium: unpublished
OH CT CT NT opls -44.0515 -5.4349 0.0000 0.0000
#OH CT CT NT opls -44.0515 -5.0148 0.0000 -3.1510
# phosphonium OPLS-AA, JPCB110(2006)19586
CT PT CT HC opls 0.0000 0.0000 0.9270 0.0000
CT PT CT CT opls 0.0000 0.0000 1.1330 0.0000
PT CT CT HC opls 0.0000 0.0000 0.4650 0.0000
PT CT CT CT opls -3.2480 0.9880 -0.7150 0.0000
# triflate and bistriflamide JPCB108(2004)16893
OB SB CF FB opls 0.0000 0.0000 1.4510 0.0000
NB SB CF FB opls 0.0000 0.0000 1.3220 0.0000
OB SB NB SB opls 0.0000 0.0000 -0.0150 0.0000
SB NB SB CF opls 32.7730 -10.4200 -3.1950 0.0000
# longer perfluoroalkanesulfonylamides
SB CF CF FB opls 0.0000 0.0000 1.4530 0.0000
OB SB CF CF opls 0.0000 0.0000 -0.7400 0.0000
NB SB CF CF opls -3.0940 0.0000 0.0000 0.0000
SB CF CF CF opls 50.0900 0.0000 -4.6260 -4.0080
# bis(fluorosulfonyl)amide
FB SB NB SB opls 13.4514 -12.3373 -8.4874 -2.8654
# dicyanamide JPCB110(2006)19586
NZ CZ N3 CZ opls 4.0800 0.0000 0.0000 0.0000
# acetate OPLS-AA JPCB (2004)
HC CT CO O2 opls 0.0000 0.0000 0.0000 0.0000
# alkylsulfates JPCB112(2008)5039
OS SO OC CT opls 0.0000 0.0000 2.4815 0.0000
SO OC CT HC opls 0.0000 0.0000 1.6858 0.0000
SO OC CT CT opls -6.0142 -3.1133 1.4941 0.0000
OC CT CT HC opls 0.0000 0.0000 2.0698 0.0000
OC CT CT CT opls 4.3893 -1.8273 2.9705 0.0000
# alkylsulfonates JPCB112(2008)5039
OS SO CT HC opls 0.0000 0.0000 1.6250 0.0000
OS SO CT CT opls 0.0000 0.0000 1.3938 0.0000
SO CT CT HC opls 0.0000 0.0000 1.3797 0.0000
SO CT CT CT opls -16.1000 -2.0046 0.7674 0.0000
IMPROPER
# improper imidazolium ring AMBER JACS117(1995)5179
CW CR NA CT opls 0.0000 8.3700 0.0000 0.0000
CR CW NA CT opls 0.0000 8.3700 0.0000 0.0000
NA NA CR HA opls 0.0000 9.2000 0.0000 0.0000
NA NA CR CT opls 0.0000 9.2000 0.0000 0.0000
NA CW CW HA opls 0.0000 9.2000 0.0000 0.0000
CW NA CW HA opls 0.0000 9.2000 0.0000 0.0000