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International Journal of Quantum Chemistry

Volumn 90, Issue 1, 2002, Pages 445-458

Comparison of different atomic charge schemes for predicting pKa variations in substituted anilines and phenols

(3) Gross, Kevin C a Seybold, Paul G a Hadad, Christopher M b

a WRIGHT STATE UNIVERSITY (United States)

b OHIO STATE UNIVERSITY (United States)

Author keywords

AIM charges; Atomic charges; GAPT charges; L wdin charges; Mulliken charges

Indexed keywords

AMINES; AROMATIC COMPOUNDS; ATOMIC PHYSICS; CONFORMATIONS; CORRELATION METHODS; ELECTRIC CHARGE; ELECTROSTATICS; MOLECULAR PHYSICS; NITROGEN; NUCLEAR MAGNETIC RESONANCE; OPTIMIZATION; PHENOLS; REGRESSION ANALYSIS;

ELECTRON-DONATING GROUPS (EDG); ELECTRON-WITHDRAWING GROUPS (EWG);

QUANTUM THEORY;

EID: 0037026962 PISSN: 00207608 EISSN: None Source Type: Journal
DOI: 10.1002/qua.10108 Document Type: Article

Times cited : (172)

References (47)

1
- 0000561939
- Lipkowitz, K. B.; Boyd, D. B., Eds.
- (1991) Reviews of Computational Chemistry , vol.2 , pp. 219-271
- Williams, D.E.¹

2
- 84888246185
- Lipkowitz, K. B.; Boyd, D. B., Eds.
- (1994) Reviews of Computational Chemistry , vol.5 , pp. 171-227
- Bachrach, S.M.¹

3
- 0000540864
- (1991) J Sci , vol.252 , pp. 1266-1272
- Wiberg, K.B.¹ Hadad, C.M.² Breneman, C.M.³ Laidig, K.E.⁴ Murcko, M.A.⁵ LePage, T.⁶

4
- 34250727254
- (1993) J Comput Chem , vol.14 , pp. 1504
- Wiberg, K.B.¹ Rablen, P.R.²

5
- 11644266970
- (1955) J Chem Phys , vol.23 , pp. 1833
- Mulliken, R.S.¹

6
- 36849131708
- (1966) J Chem Phys , vol.36 , pp. 3428
- Mulliken, R.S.¹

7
- 84986527717
- (1994) J Comput Chem , vol.15 , pp. 200-207
- Wang, B.¹ Ford, G.P.²

8
- 36148995600
- (1985) J Chem Phys , vol.83 , pp. 735-746
- Reed, A.E.¹ Weinstock, R.B.² Weinhold, F.³

9
- 0000097150
- Wiley: New York, XXXX
- Encyclopedia of Computational Chemistry , vol.3 , pp. 1792-1811
- Weinhold, F.¹

10
- 4243333196
- (1970) Adv Quantum Chem , vol.5 , pp. 185-199
- Löwdin, P.-O.¹

11
- 0001719110
- (1968) Chem Phys Lett , vol.1 , pp. 529
- Cusachs, I.C.¹ Politzer, P.²

12
- 24544432103
- (1955) Phys Rev , vol.97 , pp. 1474-1489
- Löwdin, P.-O.¹

13
- 36148995600
- (1985) J Chem Phys , vol.83 , pp. 735-746
- Reed, A.E.¹ Weinstock, R.B.² Weinhold, F.³

14
- 0000097150
- Wiley: New York, XXXX
- Encyclopedia of Computational Chemistry , vol.3 , pp. 1792-1811
- Weinhold, F.¹

15
- 0004157499
- Oxford University Press: Oxford
- (1990) Atoms in Molecules: A Quantum Theory
- Bader, R.F.W.¹

16
- 33845185172
- (1989) J Am Chem Soc , vol.111 , pp. 8333-8336
- Cioslowski, J.¹

17
- 0000958036
- (1998) J Phys Chem A , vol.102 , pp. 1820-1831
- Li, J.¹ Zhu, T.² Cramer, C.J.³ Truhlar, D.G.⁴

18
- 0004183461
- Reinhold: New York
- (1960) Chemical Periodicity
- Sanderson, R.T.¹

19
- 49149147973
- (1980) Tetrahedron , vol.36 , pp. 3219-3228
- Gasteiger, J.¹ Marsili, M.²

20
- 33845378399
- (1985) J Am Chem Soc , vol.107 , pp. 829-835
- Mortier, W.J.¹ Van Genechten, K.² Gasteiger, J.³

21
- 0000939786
- (1980) Acta , vol.53 , pp. 601-614
- Gasteiger, J.¹ Marsili, M.²

22
- 33845373686
- (1986) J Am Chem Soc , vol.108 , pp. 1770-1775
- Mullay, J.¹

23
- 84986517064
- (1982) J Comput Chem , vol.3 , pp. 407-416
- Abraham, R.J.¹ Griffithhs, L.² Loftus, P.³

24
- 84988119932
- (1987) J Comput Chem , vol.9 , pp. 288-297
- Abraham, R.J.¹ Smith, P.E.²

25
- 0346951125
- (1990) J Phys Chem , vol.94 , pp. 4732-4739
- No, K.T.¹ Grant, J.A.² Scheraga, H.A.³

26
- 0001544247
- (1993) J Comput Chem , vol.14 , pp. 1482-1490
- Park, J.M.¹ No, K.T.² Jhon, M.S.³ Scheraga, H.A.⁴

27
- 33748481964
- (1991) J Phys Chem , vol.95 , pp. 3358-3363
- Rappé, A.K.¹ Goddard W.A. III²

28
- 84986487067
- (1992) J Comput Chem , vol.13 , pp. 492-504
- Dixon, S.L.¹ Jurs, P.C.²

29
- 11744331329
- (1993) J Comput Chem , vol.14 , pp. 1460-1467
- Dixon, S.L.¹ Jurs, P.C.²

30
- 0034323922
- (2000) Int J Quantum Chem , vol.80 , pp. 1107-1115
- Gross, K.C.¹ Seybold, P.G.²

31
- 0035890870
- (2001) Int J Quantum Chem , vol.85 , pp. 569-579
- Gross, K.C.¹ Seybold, P.G.²

32
- 0035914103
- (2001) J Org Chem , vol.66 , pp. 6919-6925
- Gross, K.C.¹ Seybold, P.G.² Peralta-Inga, Z.³ Murray, J.S.⁴ Politzer, P.⁵

33
- 4243553426
- (1988) Phys Rev A , vol.38 , pp. 3098
- Becke, A.D.¹

34
- 0000189651
- (1993) J Chem Phys , vol.98 , pp. 5648
- Becke, A.D.¹

35
- 0345491105
- (1988) Phys Rev B , vol.37 , pp. 785
- Lee, C.¹ Yang, W.² Parr, R.G.³

36
- 0003442182
- Springer: New York
- (1991) Density Functional Methods in Chemistry
- Labanowski, J.W.¹ Andzelm, J.²

37
- 0003569570
- Oxford University Press: New York
- (1989) Density Functional Theory in Atoms and Molecules
- Parr, R.G.¹ Yang, W.²

38
- 0010324509
- Spartan 5.1, Wavefunction, Inc., 18401 Von Karman, Suite 370 Irvine, CA 92612

40
- 0010409715
- AIMALL, Todd Keith, Yale University

41
- 84893169025
- (1993) J Comput Chem , vol.14 , pp. 1347-1363
- Schmidt, M.W.¹ Baldridge, K.K.² Boatz, J.A.³ Elbert, S.T.⁴ Gordon, M.S.⁵ Jensen, J.H.⁶ Koseki, S.⁷ Matsunaga, N.⁸ Nguyen, K.A.⁹ Su, S.¹⁰ Windus, T.L.¹¹ Dupuis, M.¹² Montgomery, J.A.¹³

42
- 0003915035
- Meuthen: London
- (1962) Ionization Constants of Acids and Bases
- Albert, A.¹ Serjeant, E.P.²

43
- 84986492477
- (1990) J Comput Chem , vol.11 , pp. 431
- Besler, B.H.¹ Merz, K.M.² Kollman, P.A.³

44
- 84988098098
- (1987) J Comput Chem , vol.8 , pp. 894
- Chirlian, L.E.¹ Francl, M.M.²

45
- 84986513567
- (1990) J Comput Chem , vol.11 , pp. 361
- Breneman, C.M.¹ Wiberg, K.B.²

46
- 84986870156
- (1980) Org Magn Reson , vol.15 , pp. 353-360
- Gasteiger, J.¹ Marsili, M.²

47
- 10444267447
- (1983) J Chem Res (S) , pp. 304-305
- Gasteiger, J.¹ Guillen, M.D.²

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