Naturalne orbitale wiązań : metoda NBO

• Autorzy: Wojciechowski P. M.

Warianty tytułu

EN

Natural bond Orbital

• Języki publikacji: PL

Abstrakty

EN

Natural bond orbital (NBO) analysis based on Löwdin's concept of "natural'' orbitals [1] is used to describe the unique set of orthonormal 1-electron functions and to express the density θ(r) of ρ(r) Ψ. Natural bond orbitals are typically localized orbitals and provide the most accurate possible "natural Lewis structure'' pattern of Ψ, because all orbital details like polarization coefficient or atomic hybrid composition are mathematically chosen to include the highest possible percentabe of the electron density [2]. This concept adapted by Frank Weinhold and co-workes in NBO's package [3] provides the information about charges, bond types, hybrid directions, resonance weights, bond orders, etc. The NBO program comprises a sequence transformation from the input basis set to various localized basis sets, including natural atomic (NAO), hybrid (NHO), and (semi-)localized molecular orbital (NLMO) sets. Widespread acceptance of the NBO paradigm by scientist in all fields of chemistry results in over 500 published applications per year. NBO-based techniques are being employed from donor-acceptor intermolecular interaction [4], and particular effectiveness in elucidating resonance-type stereoelectronic and steric factors, to nature of H-bonding in clusters, liquids and enzymes [5], and analysis of electronic principles of photexited and radical species.

Słowa kluczowe

PL

naturalne orbitale wiązań; analiza NBO

EN

natural bond orbital; NBO analysis

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Wiadomości Chemiczne
• Rocznik: 2005
• Tom: [Z] 59, 3-4
• Strony: 193--212
• Opis fizyczny: Bibliogr. 16 poz., schem., tab., wykr.

Twórcy

autor

Wojciechowski P. M.

• Wydział Chemiczny, Politechnika Wrocławska, ul. Smoluchowskiego 23, 50-372 Wrocław

Bibliografia

• [1] P.-O. Lowdin, Phys. Rev., 1955, 97. 1471.
• [2] F. Weinhold. C.R Landis. Chem. Educ. Res. Pract. Eur., 2001.2 (2), 91, także zawarte tam odnośniki.
• [3] Strona w sieci Internet: http://www.chem.wisc.edu/~nbo5/ wraz z listą cytowań na stronie http://www. chem.wisc.edu/~nbo5/biblio.htm
• [4] A.E. Reed, L.A, Curtis, F. Weinhold, Chem. Rew, 1988, 88, 899.
• [5] F. Weinhold, J. Mol. Struct., 1997. 398-399, 181.
• [6] L. Piela, Idee Chemii Kwantowej, Wydawnictwo Naukowe PWN, Warszawa 2003.
• [7] F.A. Cotton. G. Wilkinson. P.L. Gaus, Basic Inorganic Chemistry – Third Ed., John Wiley &Sons, INC. rozdz. 3.
• [8] B. Schrader. Raman/infrared atlas of organic compound - Second Ed., VCH Verlagsgesellschaft mbH, Weinheim 1989.
• [9] H. Hart, L.E. Craine, D.J. Hart, Chemia organiczna-krótki kurs, Wydawnictwo Lekarskie PZWL. Warszawa 1999, rozdz. 4.10.
• [10] J. McMurry, Chemia Organiczna, Wydawnictwo Naukowe PWN, Warszawa 2000, rozdz. 1.
• [11] P.M. Wojciechowski, W. Zierkiewicz, D. Michalska, P. Hobza, J. Chem. Phys., 2003, 118, 10900.
• [12] M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A Montgomery, Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Ciosłowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, and J. A. Popie, Gaussian, Inc., Pittsburgh PA, 2003.
• [13] Strona w sieci Internet: http://www.gaussian.com/g_ur/k_population.htm
• [14] A.J. Abkowicz-Bieńko, Z. Latąjka. D.C. Bieńko, D. Michalska, Chem. Phys., 1999, 250, 123.
• [15] Lista bibliografii metody NBO na stronie http://ivww.chem.'vvisc.edu/~nbo5/biblio.htm
• [16] F. Meng, W. Xu, C. Liu, J. Mol. Struct., 2004, 677, 85.