SCOPUS 정보 검색 플랫폼 - 논문 보기

메뉴 건너뛰기

Journal of Molecular Structure: THEOCHEM

Volumn 429, Issue 1-3, 1998, Pages 71-80

Critical test of PM3-calculated proton transfer activation energies: A comparison with ab initio and AM1 calculations

(3) Morpurgo, Simone a Bossa, Mario a Morpurgo, Giorgio O a

a SAPIENZA UNIVERSITY OF ROME (Italy)

Author keywords

AM1; Hydrogen bonding; PM3; Proton transfer; Semiempirical methods

Indexed keywords

EID: 0001870698 PISSN: 01661280 EISSN: None Source Type: Journal
DOI: 10.1016/S0166-1280(97)00338-2 Document Type: Article

Times cited : (33)

References (33)

1
- 0003946118
- Halsted, New York
- E.F. Caldin, V. Gold, Proton Transfer Reactions, Halsted, New York, 1975.
- (1975) Proton Transfer Reactions
- Caldin, E.F.¹ Gold, V.²

2
- 0003518988
- Plenum Press, New York
- T. Bountis (Ed.), Proton Transfer in Hydrogen-Bonded Systems, Plenum Press, New York, 1992.
- (1992) Proton Transfer in Hydrogen-bonded Systems
- Bountis, T.¹

3
- 33845377796
- S. Scheiner, Acc. Chem. Res. 18 (1985) 174.
- (1985) Acc. Chem. Res. , vol.18 , pp. 174
- Scheiner, S.¹

4
- 0006596918
- S. Scheiner, Acc. Chem. Res. 27 (1994) 402.
- (1994) Acc. Chem. Res. , vol.27 , pp. 402
- Scheiner, S.¹

5
- 0040777841
- Wiley, New York
- W.J. Hehre, L. Radom, P.v.R. Schleier, J.A. Pople, Ab Initio Molecular Theory, Wiley, New York, 1986.
- (1986) Ab Initio Molecular Theory
- Hehre, W.J.¹ Radom, L.² Schleier, P.V.R.³ Pople, J.A.⁴

6
- 0842341771
- M.J.S. Dewar, E.G. Zoebisch, E.F. Healy, J.J.P. Stewart, J. Am. Chem. Soc. 107 (1985) 3902.
- (1985) J. Am. Chem. Soc. , vol.107 , pp. 3902
- Dewar, M.J.S.¹ Zoebisch, E.G.² Healy, E.F.³ Stewart, J.J.P.⁴

7
- 0010858810
- J.J.P. Stewart, J. Comput. Chem., 10 (1989) 289, 221.
- (1989) J. Comput. Chem. , vol.10 , pp. 289
- Stewart, J.J.P.¹

8
- 0009149870
- U. Maran, M. Karelson, A. Katritzky, Int. J. Quantum Chem. Quantum Biol. Symposium 23 (1996) 41.
- (1996) Int. J. Quantum Chem. Quantum Biol. Symposium , vol.23 , pp. 41
- Maran, U.¹ Karelson, M.² Katritzky, A.³

9
- 0001411531
- E.L. Coitiño, K. Irving, J. Rama, A. Iglesias, M. Paulino, O Ventura, J. Mol. Struct. (Theochem) 210 (1990) 405.
- (1990) J. Mol. Struct. (Theochem) , vol.210 , pp. 405
- Coitiño, E.L.¹ Irving, K.² Rama, J.³ Iglesias, A.⁴ Paulino, M.⁵ Ventura, O.⁶

10
- 0003782821
- E.L. Coitiño, O. Ventura, R. Sosa, J. Mol. Struct. (Theochem) 254 (1992) 315.
- (1992) J. Mol. Struct. (Theochem) , vol.254 , pp. 315
- Coitiño, E.L.¹ Ventura, O.² Sosa, R.³

11
- 0041835084
- IN, USA
- J.J.P. Stewart, MOPAC Program Package, Quantum Chemistry Program Exchange, IN, USA, No. 455, 1989.
- (1989) MOPAC Program Package, Quantum Chemistry Program Exchange , vol.455
- Stewart, J.J.P.¹

12
- 0042336240
- cd Hypercube, Inc., Waterloo, Ontario, Canada
- HyperChem Computational Chemistry, Reference Manual, cd Hypercube, Inc., Waterloo, Ontario, Canada, 1995.
- (1995) HyperChem Computational Chemistry, Reference Manual

13
- 37049108301
- M.J.S. Dewai, E.F. Healy, J.J.P. Stewart, J. Chem. Soc. Faraday Trans. II 3 (1984) 227.
- (1984) J. Chem. Soc. Faraday Trans. II , vol.3 , pp. 227
- Dewai, M.J.S.¹ Healy, E.F.² Stewart, J.J.P.³

14
- 84988122931
- J. Baker, J. Comput. Chem. 7 (1986) 385.
- (1986) J. Comput. Chem. , vol.7 , pp. 385
- Baker, J.¹

15
- 6944251055
- C. Møller. M.S. Plesset, Phys. Rev. 46 (1934) 618.
- (1934) Phys. Rev. , vol.46 , pp. 618
- Møller, C.¹ Plesset, M.S.²

16
- 0004133516
- Gaussian, Inc., Pittsburgh, PA
- Gaussian 94 (Revision B.2) M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T.A. Keith, G.A. Petersson. J.A. Montgomery, K. Raghavachari. M.A. Al-Labam, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B.B. Stelanov. A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker. J.J.P. Stewart, M. Head-Gordon, C. Gonzalez and J.A. Pople, Gaussian, Inc., Pittsburgh, PA, 1995.
- (1995) Gaussian 94 (Revision B.2)
- Frisch, M.J.¹ Trucks, G.W.² Schlegel, H.B.³ Gill, P.M.W.⁴ Johnson, B.G.⁵ Robb, M.A.⁶ Cheeseman, J.R.⁷ Keith, T.A.⁸ Petersson, G.A.⁹ Montgomery, J.A.¹⁰ Raghavachari, K.¹¹ Al-Labam, M.A.¹² Zakrzewski, V.G.¹³ Ortiz, J.V.¹⁴ Foresman, J.B.¹⁵ Cioslowski, J.¹⁶ Stelanov, B.B.¹⁷ Nanayakkara, A.¹⁸ Challacombe, M.¹⁹ Peng, C.Y.²⁰ more..

17
- 84986439201
- H.B. Schlegel, J. Comput. Chem. 3 (1982) 214.
- (1982) J. Comput. Chem. , vol.3 , pp. 214
- Schlegel, H.B.¹

18
- 0002947357
- C. Peng, P.Y. Ayala, H.B. Schlegel, M.J. Frisch, J. Comput. Chem. 16 (1995) 49.
- (1995) J. Comput. Chem. , vol.16 , pp. 49
- Peng, C.¹ Ayala, P.Y.² Schlegel, H.B.³ Frisch, M.J.⁴

19
- 85005693478
- C. Peng, H.B. Schlegel, Israel J. Chem. 33 (1993) 449.
- (1993) Israel J. Chem. , vol.33 , pp. 449
- Peng, C.¹ Schlegel, H.B.²

20
- 0001604129
- J.F. Lin, C.C. Wu, MH. Lien, J. Phys. Chem. 99 (1995) 16903.
- (1995) J. Phys. Chem. , vol.99 , pp. 16903
- Lin, J.F.¹ Wu, C.C.² Lien, M.H.³

21
- 33749029697
- C.C. Wu, M.H. Lien, J. Phys. Chem. 100 (1996) 594.
- (1996) J. Phys. Chem. , vol.100 , pp. 594
- Wu, C.C.¹ Lien, M.H.²

22
- 5244341892
- D. Lee, C.K. Kim, B.S. Lee, I. Lee, B.C. Lee, J. Comput. Chem. 18 (1) (1997) 56.
- (1997) J. Comput. Chem. , vol.18 , Issue.1 , pp. 56
- Lee, D.¹ Kim, C.K.² Lee, B.S.³ Lee, I.⁴ Lee, B.C.⁵

23
- 84990672972
- T. Yuanqui, D. Wengui, Int. J. Quantum Chem. 44 (1992) 319.
- (1992) Int. J. Quantum Chem. , vol.44 , pp. 319
- Yuanqui, T.¹ Wengui, D.²

24
- 84981641582
- C. Adamo, F. Lelj, Int. J. Quantum Chem. 56 (1995) 645.
- (1995) Int. J. Quantum Chem. , vol.56 , pp. 645
- Adamo, C.¹ Lelj, F.²

25
- 27844520307
- Q. Zhang, R. Bell, T.N. Truong, J. Phys. Chem. 99 (1995) 592.
- (1995) J. Phys. Chem. , vol.99 , pp. 592
- Zhang, Q.¹ Bell, R.² Truong, T.N.³

26
- 0004529706
- S. Millefiori, A. Alparone, J. Chem. Soc., Faraday Trans. 90 (1994) 2873.
- (1994) J. Chem. Soc., Faraday Trans. , vol.90 , pp. 2873
- Millefiori, S.¹ Alparone, A.²

27
- 0000365158
- M.J. Frisch, A.C. Scheiner, H.F. Schaefer III, J.S. Binkley, J. Chem. Phys. 82 (1994) 4194.
- (1994) J. Chem. Phys. , vol.82 , pp. 4194
- Frisch, M.J.¹ Scheiner, A.C.² Schaefer H.F. III³ Binkley, J.S.⁴

28
- 84962373614
- J. Mavri, M. Hodošcek, D. Hadzi, J. Mol. Struct. (Theochem) 209 (1990) 421.
- (1990) J. Mol. Struct. (Theochem) , vol.209 , pp. 421
- Mavri, J.¹ Hodošcek, M.² Hadzi, D.³

29
- 33751157495
- J.J. Dannenberg, R. Rios, J. Phys. Chem. 98 (1994) 6714.
- (1994) J. Phys. Chem. , vol.98 , pp. 6714
- Dannenberg, J.J.¹ Rios, R.²

30
- 0000256758
- R.A. Poirier, D. Yu, P.R. Surjan, Can. J. Chem. 69 (1991) 1589.
- (1991) Can. J. Chem. , vol.69 , pp. 1589
- Poirier, R.A.¹ Yu, D.² Surjan, P.R.³

31
- 0030588914
- R.M. Minyaev, Chem. Phys. Lett. 262 (1996) 194.
- (1996) Chem. Phys. Lett. , vol.262 , pp. 194
- Minyaev, R.M.¹

32
- 37049067711
- P. Svensson, N.-A. Bergman, P. Ahlberg, J. Chem. Soc., Chem. Commun. XXX (1990) 862.
- (1990) J. Chem. Soc., Chem. Commun. , vol.30 , pp. 862
- Svensson, P.¹ Bergman, N.-A.² Ahlberg, P.³

33
- 0000427936
- K.A. Nguyen, M.S. Gordon, D.G. Truhlar, J. Am. Chem. Soc. 113 (1991) 1596.
- (1991) J. Am. Chem. Soc. , vol.113 , pp. 1596
- Nguyen, K.A.¹ Gordon, M.S.² Truhlar, D.G.³

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.