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Theochem, v.538 no.1/3, 2001년, pp.41 - 49
Pilepić, V. (Corresponding authors. Fax: +385-1-4856-201) , Uršić, S. (Corresponding authors. Fax: +385-1-4856-201)
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AbstractThe Fukui function, condensed Fukui function and relative nucleophilicy indices DFT calculations for nitrosobenzene and 2-methyl-2-nitrosopropane nitroso group in the gas-phase and in the water solution using SCRF SCI-PCM have been presented and discussed. Considering the calculated Fukui fu...
Parr 1989 Density Functional Theory of Atoms and Molecules
Annu. Rev. Phys. Chem. Parr 101 701 1995 10.1146/annurev.pc.46.100195.003413
J. Comput. Chem. Chermette 20 129 1999 10.1002/(SICI)1096-987X(19990115)20:1<129::AID-JCC13>3.0.CO;2-A
J. Phys. Chem. A Roy 102 7035 1998 10.1021/jp9815661
J. Phys. Chem. A Roy 102 3746 1998 10.1021/jp973450v
J. Phys. Chem. A Gilardoni 102 3607 1998 10.1021/jp980521x
J. Chem. Phys. Roy 110 8236 1999 10.1063/1.478792
J. Phys. Chem. A Korchowiec 102 10 167 1998 10.1021/jp9829290
J. Phys. Chem. A Michalak 103 762 1999 10.1021/jp982761i
J. Am. Chem. Soc. Mendez 116 9298 1994 10.1021/ja00099a055
J. Mol. Struct. (Theochem) Langenaeker 362 175 1996 10.1016/0166-1280(95)04399-3
Shaik 1992 Theoretical Aspects of Physical Organic Chemistry
Lowry 4 1987
Isaacs 1995 Physical Organic Chemistry
Chem. Rev. Zumman 94 1621 1994 10.1021/cr00030a007
Helv. Chim. Acta Ur？ic 76 131 1993 10.1002/hlca.19930760107
J. Chem. Soc., Perkin Trans. 2 Ur？i 509 1993 10.1039/P29930000509
J. Chem. Soc., Chem. Commun. Ur？i 296 1992 10.1039/C39920000296
Tetrahedron Lett. Pilepi 35 7425 1994 10.1016/0040-4039(94)85332-0
J. Chem. Soc., Perkin Trans. 2 Ur？i 1295 1999 10.1039/a902764e
J. Org. Chem. Zhu 60 1326 1995 10.1021/jo00110a042
Croat. Chem. Acta Radivoj 69 1633 1996
J. Phys. Chem. Politzer 91 2069 1987 10.1021/j100292a017
Magn. Reson. Chem. Orrell 25 1007 1987 10.1002/mrc.1260251118
Magn. Reson. Chem. Witanowski 33 674 1995 10.1002/mrc.1260330810
J. Am. Chem. Soc. Lumsden 115 2825 1993 10.1021/ja00060a032
J. Am. Chem. Soc. Parr 106 4049 1984 10.1021/ja00326a036
J. Am. Chem. Soc. Yang 108 5708 1986 10.1021/ja00279a008
J. Chem. Phys. Becke 98 5648 1993 10.1063/1.464913
Phys. Rev. B Lee 37 785 1988 10.1103/PhysRevB.37.785
J. Comput. Chem. Clark 4 249 1983
M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B.G. Johnson, W. Chen, M.W. Wong, J.L. Andres, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gaussian 98, Revision A.7, Gaussian Inc., Pittsburgh, PA, 1998.
Chem. Phys. Lett. De Proft 256 400 1996 10.1016/0009-2614(96)00469-1
J. Phys. Chem. Foresman 100 16 098 1996 10.1021/jp960488j
Chem. Phys. Lett. Sivanesan 308 223 1999 10.1016/S0009-2614(99)00587-4
J. Phys. Chem. A Safi 102 5253 1998 10.1021/jp9802679
J. Mol. Graphics Laaksonen 10 33 1992 10.1016/0263-7855(92)80007-Z
J. Mol. Graphics Model Bergman 15 301 1997 10.1016/S1093-3263(98)00003-5
L. Laaksonen, gopenmol version 1.31, Center of Scientific Computations, Espoo, Finland,http://laaksonen.csc.fi/gopenmol/gopenmol.html.
J. Chem. Phys. Mulliken 23 1833 1955 10.1063/1.1740588
J. Chem. Phys. Mulliken 36 3428 1962 10.1063/1.1732476
NBO Version 3.1, E.D. Glendening, A.E. Reed, J.E. Carpenter, F. Weinhold.
J. Chem. Phys. Reed 83 735 1985 10.1063/1.449486
J. Comput. Chem. Singh 5 129 1984 10.1002/jcc.540050204
J. Comput. Chem. Besler 11 431 1990 10.1002/jcc.540110404
J. Comput. Chem. Chirlian 8 894 1987 10.1002/jcc.540080616
J. Comput. Chem. Breneman 11 361 1990 10.1002/jcc.540110311
J. Org. Chem. Irle 60 6744 1995 10.1021/jo00126a025
J. Comput. Chem. Wiberg 14 1504 1993 10.1002/jcc.540141213
J. Comput. Chem. Sigfridsson 19 377 1997 10.1002/(SICI)1096-987X(199803)19:4<377::AID-JCC1>3.0.CO;2-P
Int. J. Quantum Chem. Rozas 62 477 1996 10.1002/(SICI)1097-461X(1997)62:5<477::AID-QUA4>3.0.CO;2-T
Mol. Phys. Arulmozhiraja 90 55 1997 10.1080/002689797172868
J. Mol. Struct. (Theochem) Langenaeker 207 115 1990 10.1016/0166-1280(90)85159-K
J. Phys. Chem. Cioslowski 97 10 498 1993 10.1021/j100144a008
J. Mol. Struct. (Theochem) Gazquez 210 29 1990 Vela
J. Am. Chem. Soc. Pearson 85 3533 1963 10.1021/ja00905a001
J. Am. Chem. Soc. Li 117 7756 1995 10.1021/ja00134a021
J. Phys. Chem. Chandra 102 10 182 1998 10.1021/jp983122a
J. Phys. Chem. Gazquez 98 4591 1994 10.1021/j100068a018
J. Phys. Chem. A Krishnamurti 101 7253 1997 10.1021/jp970431c
J. Mol. Struct. (Theochem) Lee 163 305 1988 10.1016/0166-1280(88)80397-X
J. Mol. Struct. (Theochem) Langenaeker 234 329 1991 10.1016/0166-1280(91)89021-R
Chem. Rev. Naray-Szabo 95 829 1995 10.1021/cr00036a002
J. Chem. Soc., Chem. Commun. Broughton 37 1992 10.1039/C39920000037
J. Chem. Phys. Leboeuf 111 4893 1999 10.1063/1.479749
J. Mol. Struct. (Theochem) Kowalski 288 119 1993 10.1016/0166-1280(93)90101-G
J. Phys. Chem. Luque 97 9380 1993 10.1021/j100139a021
J. Mol. Struct. (Theochem) Eckert-Maksi 417 131 1997 10.1016/S0166-1280(97)00054-7
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