Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases

Journal of Chemical Theory and Computation - Tập 8 Số 2 - Trang 527-541 - 2012
Aleksandr V. Marenich1, Steven V. Jerome1, Christopher J. Cramer1, Donald G. Truhlar1
1Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street S.E., Minneapolis, Minnesota 55455-0431, United States

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Hirshfeld F. L., 1977, Theor. Chim. Acta, 44, 129, 10.1007/BF00549096

Ritchie J. P., 1985, J. Am. Chem. Soc., 107, 1829, 10.1021/ja00293a005

Ritchie J. P., 1987, J. Comput. Chem., 8, 499, 10.1002/jcc.540080430

Davidson E. R., 1992, Theor. Chim. Acta, 83, 319, 10.1007/BF01113058

Bultinck P., 2007, J. Chem. Phys., 126, 144111, 10.1063/1.2715563

Geldof D., 2011, J. Chem. Theory Comput., 7, 1328, 10.1021/ct100743h

De Proft F., 2002, J. Comput. Chem., 23, 1198, 10.1002/jcc.10067

Storer J. W., 1995, J. Comput.-Aided Mol. Des., 9, 87, 10.1007/BF00117280

Coppens P., 1992, Annu. Rev. Phys. Chem., 43, 663, 10.1146/annurev.pc.43.100192.003311

Mukherjee G., 2011, J. Comput. Chem., 32, 893, 10.1002/jcc.21671

Van Damme S., 2009, J. Chem. Theory Comput., 5, 334, 10.1021/ct800394q

Mulliken R. S., 1955, J. Chem. Phys., 23, 1833, 10.1063/1.1740588

Löwdin P.-O., 1950, J. Chem. Phys., 18, 365, 10.1063/1.1747632

Baker J., 1985, Theor. Chim. Acta, 68, 221, 10.1007/BF00526773

Foster J. P., 1980, J. Am. Chem. Soc., 102, 7211, 10.1021/ja00544a007

Reed A. E., 1985, J. Chem. Phys., 83, 735, 10.1063/1.449486

Cioslowski J., 1989, J. Am. Chem. Soc., 111, 8333, 10.1021/ja00204a001

Bader R. F. W., 2004, J. Phys. Chem. A, 108, 8385, 10.1021/jp0482666

Mayer I., 2004, Chem. Phys. Lett., 383, 368, 10.1016/j.cplett.2003.11.048

Mullay J., 1986, J. Am. Chem. Soc., 108, 1770, 10.1021/ja00268a010

Fonseca Guerra C., 2004, J. Comput. Chem., 25, 189, 10.1002/jcc.10351

Stalke D., 2011, Chem.—Eur. J., 17, 9264, 10.1002/chem.201100615

Politzer P., 1981, Chemical Applications of Atomic and Molecular Electrostatic Potentials, 10.1007/978-1-4757-9634-6

Singh U. C., 1984, J. Comput. Chem., 5, 129, 10.1002/jcc.540050204

Besler B. H., 1990, J. Comput. Chem., 11, 431, 10.1002/jcc.540110404

Chirlian L. E., 1987, J. Comput. Chem., 8, 894, 10.1002/jcc.540080616

Breneman C. M., 1990, J. Comput. Chem., 11, 361, 10.1002/jcc.540110311

Williams D. E., 1988, J. Comput. Chem., 9, 745, 10.1002/jcc.540090705

Cornell W. D., 1993, J. Am. Chem. Soc., 115, 9620, 10.1021/ja00074a030

Bayly C. I., 1993, J. Phys. Chem., 97, 10269, 10.1021/j100142a004

Francl M. M., 1996, J. Comput. Chem., 17, 367, 10.1002/(SICI)1096-987X(199602)17:3<367::AID-JCC11>3.0.CO;2-H

Laio A., 2002, J. Phys. Chem. B, 106, 7300, 10.1021/jp0143138

Li J., 1998, J. Phys. Chem. A, 102, 1820, 10.1021/jp972682r

Winget P., 2002, J. Phys. Chem. A, 106, 10707, 10.1021/jp021917i

Brom J. M., 2003, J. Phys. Chem. A, 107, 6483, 10.1021/jp0301002

Kelly C. P., 2005, Theor. Chem. Acc., 113, 133, 10.1007/s00214-004-0624-x

Kelly C. P., 2005, J. Chem. Theory Comput., 1, 1133, 10.1021/ct050164b

Olson R. M., 2007, J. Chem. Theory Comput., 3, 2046, 10.1021/ct7001607

Thompson J. D., 2002, PhysChemComm, 5, 117, 10.1039/b206369g

Bachrach, S. M.InReviews in Computational Chemistry;Lipkowitz, K. B.; Boyd, D. B., Eds.VCH Publishers, Inc.:New York, 1994; Vol.5, p171.

Mantina, M.; Valero, R.; Cramer, C. J.; Truhlar, D. G.InCRC Handbook of Chemistry and Physics,91st ed. (2010–2011) ;Haynes, W. M., Ed.CRC Press:Boca Raton, FL, 2010; p9–49.

Cordero B., 2008, Dalton Trans., 2832, 10.1039/b801115j

Pyykkö P., 2009, Chem.—Eur. J., 15, 186, 10.1002/chem.200800987

Pauling L., 1947, J. Am. Chem. Soc., 69, 542, 10.1021/ja01195a024

Zhao Y., 2006, J. Chem. Phys., 125, 194101, 10.1063/1.2370993

Zhao Y., 2008, Acc. Chem. Res., 41, 157, 10.1021/ar700111a

Zhao Y., 2008, Theor. Chem. Acc., 120, 215, 10.1007/s00214-007-0310-x

Becke A. D., 1988, Phys. Rev. A, 38, 3098, 10.1103/PhysRevA.38.3098

Lee C., 1988, Phys. Rev. B, 37, 785, 10.1103/PhysRevB.37.785

Becke A. D., 1993, J. Chem. Phys., 98, 5648, 10.1063/1.464913

Stephens P. J., 1994, J. Phys. Chem., 98, 11623, 10.1021/j100096a001

Adamo C., 1998, J. Chem. Phys., 108, 664, 10.1063/1.475428

Lynch B. J., 2003, J. Phys. Chem. A, 107, 1384, 10.1021/jp021590l

The MG3S basis is available at the following website:http://comp.chem.umn.edu/basissets/basis.cgi(accessed September 15, 2011)

Krishnan R., 1980, J. Chem. Phys., 72, 650, 10.1063/1.438955

Clark T., 1983, J. Comput. Chem., 4, 294, 10.1002/jcc.540040303

Frisch M. J., 1984, J. Chem. Phys., 80, 3265, 10.1063/1.447079

Haynes W. M., 2010, CRC Handbook of Chemistry and Physics, 91

Lide D. R., 2000, CRC Handbook of Chemistry and Physics, 81

McClellan A. L., 1963, Tables of Experimental Dipole Moments

Nelson, R. D.; Lide, D. R.; Maryott, A. A.Selected Values of Electric Dipole Moments for Molecules in the Gas Phase; Natl. Stand. Ref. Data Ser., Nat. Bur. Stnds. 10, 1967.

Starck, B.InMolecular Constants from Microwave Spectroscopy, Landolt-Börnstein, New Series, Group II;Hellwege, K.H.; Hellwege, A. M., Eds.Springer-Verlag:Berlin, 1967; Vol.4, p136.

Demaison, J.; Hüttner, W.; Starck, B.; Buck, I.; Tischer, R.; Winnewisser, M.InMolecular Constants from Microwave, Molecular Beam, and Electron Spin Resonance Spectroscopy, Landolt-Börnstein, New Series, Group II;Hellwege, K.H.; Hellwege, A. M., Eds.Springer-Verlag:Berlin, 1974; Vol.6, p264.

Demaison, J.; Dubrulle, A.; Hüttner, W.; Tiemann, E.InDiamagnetic Molecules, Molecular Constants Mostly from Microwave, Molecular Beam, and Electron Resonance Spectroscopy, Landolt-Börnstein, New Series, Group II;Hellwege, K.H.; Hellwege, A. M., Eds.Springer-Verlag:Berlin, 1982; Vol.14a, p584.

Abraham R. J., 1988, J. Comput. Chem., 9, 244, 10.1002/jcc.540090308

Gerber P. R., 1998, J. Comput.-Aided Mol. Des., 12, 37, 10.1023/A:1007902804814

Gillies J. Z., 1999, J. Phys. Chem. A, 103, 4948, 10.1021/jp9902506

Sorkin A., 2009, J. Chem. Theory Comput., 5, 1254, 10.1021/ct900038m

Marenich A. V., 2011, Minnesota Solvation Database version 2009

Montgomery J. A., 1999, J. Chem. Phys., 110, 2822, 10.1063/1.477924

Montgomery J. A., 2000, J. Chem. Phys., 112, 6532, 10.1063/1.481224

Zhao Y., 2006, J. Phys. Chem. A, 110, 13126, 10.1021/jp066479k

Dewar M. J. S., 1985, J. Am. Chem. Soc., 107, 3902, 10.1021/ja00299a024

Schmidt M. W., 1993, J. Comput. Chem., 14, 1347, 10.1002/jcc.540141112

Frisch M. J., 2009, Gaussian 09

Marenich A. V., 2012, CM5PAC

Environmental Molecular Sciences Laboratory (EMSL) Basis Set Library.https://bse.pnl.gov/bse/portal(accessed September 15, 2011)

Feller D., 1996, J. Comput. Chem., 17, 1571, 10.1002/(SICI)1096-987X(199610)17:13<1571::AID-JCC9>3.0.CO;2-P

Schuchardt K. L., 2007, J. Chem. Inf. Model., 47, 1045, 10.1021/ci600510j

Iron M. A., 2003, Mol. Phys., 101, 1345, 10.1080/0026897031000094498

Amin E. A., 2008, J. Chem. Theory Comput., 4, 75, 10.1021/ct700205n

Dolg M., 1987, J. Chem. Phys., 86, 866, 10.1063/1.452288

Zheng J., 2011, Theor. Chem. Acc., 128, 295, 10.1007/s00214-010-0846-z

Xu X., 2011, J. Chem. Theory Comput., 7, 2766, 10.1021/ct200234r

Weigend F., 2005, Phys. Chem. Chem. Phys., 7, 3297, 10.1039/b508541a

Peterson K. A., 2003, J. Chem. Phys., 119, 11113, 10.1063/1.1622924

Godbout N., 1992, Can. J. Chem., 70, 560, 10.1139/v92-079

Hehre W. J., 1986, Ab Initio Molecular Orbital Theory

Bondi A., 1964, J. Phys. Chem., 68, 441, 10.1021/j100785a001

2008, MacroModel

2008, Maestro

Banks J. L., 2005, J. Comput. Chem., 26, 1752, 10.1002/jcc.20292

Jorgensen W. L., 1996, J. Am. Chem. Soc., 118, 11225, 10.1021/ja9621760

Mayer I., 1983, Chem. Phys. Lett., 97, 270, 10.1016/0009-2614(83)80005-0

Mayer I., 1985, Chem. Phys. Lett., 117, 396, 10.1016/0009-2614(85)85253-2

Mayer I., 1986, Int. J. Quantum Chem., 29, 73, 10.1002/qua.560290108

Cramer C. J., 2004, Essentials of Computational Chemistry: Theories and Models, 2

Runge E., 1984, Phys. Rev. Lett., 52, 997, 10.1103/PhysRevLett.52.997

Cizek, J.InAdvances in Chemical Physics: Correlation Effects in Atoms and Molecules;LeFebvre, R.; Moser, C., Eds.Wiley Interscience:New York, 1969; Vol.14, p35.

Purvis G. D., 1982, J. Chem. Phys., 76, 1910, 10.1063/1.443164

Scuseria G. E., 1988, J. Chem. Phys., 89, 7382, 10.1063/1.455269

Andrae D., 1990, Theor. Chim. Acta, 77, 123, 10.1007/BF01114537

Dolg M., 1989, J. Chem. Phys., 90, 1730, 10.1063/1.456066

Dolg M., 1989, Theor. Chim. Acta, 75, 173, 10.1007/BF00528565

Cao X., 2001, J. Chem. Phys., 115, 7348, 10.1063/1.1406535

Metz B., 2000, J. Chem. Phys., 113, 2563, 10.1063/1.1305880

Marenich A. V., 2009, J. Chem. Theory Comput., 5, 2447, 10.1021/ct900312z

Cramer C. J., 1992, Chem. Phys. Lett., 198, 74, 10.1016/0009-2614(92)90051-N

Marenich A. V., 2007, J. Chem. Theory Comput., 3, 2055, 10.1021/ct7001539