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Volumn 366, Issue 3, 1996, Pages 147-160

Geometry and electronic structure of model small nitrones and their tautomers

Author keywords

Ab initio calculation; Nitrone; Nitroso; Oxime

Indexed keywords


EID: 0043042174     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/0166-1280(96)04584-8     Document Type: Article
Times cited : (16)

References (42)
  • 24
    • 0000589735 scopus 로고
    • GAMESS UK is a package of ab initio programs written by M.F. Guest, J.H. van Lenthe, J. Kendrick, K. Schoffel, P. Sherwood with contributions from R.D. Amos, R.J. Buenker, M. Dupuis, N.C. Handy, I.H. Hillier, P.J. Knowles, V. Bonacic-Koutecky, W. von Niessen, R.J. Harrison, A.P. Rendell, V.R. Saunders and A.J. Stone. The package is derived from the original GAMESS code due to M. Dupuis, D. Spangler and J. Wendoloski, NRCC Software Catalog, Vol. 1, Program No. QGO1 (GAMESS) 1980. The following modules were used: MCSCF/ CASSCF, due to P.J. Knowles, G.J. Sexton and N.C. Handy, Chem. Phys., 72 (1982) 337: P.J. Knowles and H.-J. Werner, Chem. Phys. Lett., 115 (1985) 259. DIRECT-Cl (DCI), due to V.R. Saunders and J.H. van Lenthe, Mol. Phys., 48 (1983) 923.
    • (1982) Chem. Phys. , vol.72 , pp. 337
    • Knowles, P.J.1    Sexton, G.J.2    Handy, N.C.3
  • 25
    • 5944242677 scopus 로고
    • GAMESS UK is a package of ab initio programs written by M.F. Guest, J.H. van Lenthe, J. Kendrick, K. Schoffel, P. Sherwood with contributions from R.D. Amos, R.J. Buenker, M. Dupuis, N.C. Handy, I.H. Hillier, P.J. Knowles, V. Bonacic-Koutecky, W. von Niessen, R.J. Harrison, A.P. Rendell, V.R. Saunders and A.J. Stone. The package is derived from the original GAMESS code due to M. Dupuis, D. Spangler and J. Wendoloski, NRCC Software Catalog, Vol. 1, Program No. QGO1 (GAMESS) 1980. The following modules were used: MCSCF/ CASSCF, due to P.J. Knowles, G.J. Sexton and N.C. Handy, Chem. Phys., 72 (1982) 337: P.J. Knowles and H.-J. Werner, Chem. Phys. Lett., 115 (1985) 259. DIRECT-Cl (DCI), due to V.R. Saunders and J.H. van Lenthe, Mol. Phys., 48 (1983) 923.
    • (1985) Chem. Phys. Lett. , vol.115 , pp. 259
    • Knowles, P.J.1    Werner, H.-J.2
  • 26
    • 84946304276 scopus 로고
    • GAMESS UK is a package of ab initio programs written by M.F. Guest, J.H. van Lenthe, J. Kendrick, K. Schoffel, P. Sherwood with contributions from R.D. Amos, R.J. Buenker, M. Dupuis, N.C. Handy, I.H. Hillier, P.J. Knowles, V. Bonacic-Koutecky, W. von Niessen, R.J. Harrison, A.P. Rendell, V.R. Saunders and A.J. Stone. The package is derived from the original GAMESS code due to M. Dupuis, D. Spangler and J. Wendoloski, NRCC Software Catalog, Vol. 1, Program No. QGO1 (GAMESS) 1980. The following modules were used: MCSCF/ CASSCF, due to P.J. Knowles, G.J. Sexton and N.C. Handy, Chem. Phys., 72 (1982) 337: P.J. Knowles and H.-J. Werner, Chem. Phys. Lett., 115 (1985) 259. DIRECT-Cl (DCI), due to V.R. Saunders and J.H. van Lenthe, Mol. Phys., 48 (1983) 923.
    • (1983) Mol. Phys. , vol.48 , pp. 923
    • Saunders, V.R.1    Van Lenthe, J.H.2
  • 37
    • 0041896945 scopus 로고
    • and references cited therein
    • E. Magnusson, J. Am. Chem. Soc., 115 (1993) 1051 and references cited therein.
    • (1993) J. Am. Chem. Soc. , vol.115 , pp. 1051
    • Magnusson, E.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.