메뉴 건너뛰기




Volumn 417, Issue 1-2, 1997, Pages 49-67

Techniques in facile calculation of molecular orbital parameters and related conceptualizations - Molecular orbital functional groups

Author keywords

H ckel molecular orbital theory; Molecular modeling; Molecular orbital functional groups

Indexed keywords


EID: 0040605149     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(97)00058-4     Document Type: Article
Times cited : (13)

References (68)
  • 3
    • 0002238943 scopus 로고
    • Isospectral graphs and molecules
    • W.C. Herndon, M.L. Ellzey, Isospectral graphs and molecules, Tetrahedron (1975) 99-106; Procedures for obtaining graphtheoretical resonance energies, J. Chem. Inf. Comput. Sci. 19 (1979) 260-264.
    • (1975) Tetrahedron , pp. 99-106
    • Herndon, W.C.1    Ellzey, M.L.2
  • 4
    • 0018674351 scopus 로고
    • Procedures for obtaining graphtheoretical resonance energies
    • W.C. Herndon, M.L. Ellzey, Isospectral graphs and molecules, Tetrahedron (1975) 99-106; Procedures for obtaining graphtheoretical resonance energies, J. Chem. Inf. Comput. Sci. 19 (1979) 260-264.
    • (1979) J. Chem. Inf. Comput. Sci. , vol.19 , pp. 260-264
  • 6
    • 0010037136 scopus 로고
    • An example molecular orbital calculation using the sachs graph method
    • J.R. Dias, An example molecular orbital calculation using the Sachs graph method, J. Chem. Educ. 69 (1992) 695-700.
    • (1992) J. Chem. Educ. , vol.69 , pp. 695-700
    • Dias, J.R.1
  • 8
    • 31544461472 scopus 로고
    • Hückel molecular orbital resonance energies. The question of the structure
    • (a) L.J. Schaad, A. Hess, Jr., Hückel molecular orbital resonance energies. The question of the structure, J. Am. Chem. Soc. 94 (1972) 3068-3074.
    • (1972) J. Am. Chem. Soc. , vol.94 , pp. 3068-3074
    • Schaad, L.J.1    Hess A., Jr.2
  • 12
    • 33751392179 scopus 로고
    • Similarity based on extended basis descriptors
    • (c) M. Randić, Similarity based on extended basis descriptors, J. Chem. Inf. Comput. Sci. 32 (1992) 686-692.
    • (1992) J. Chem. Inf. Comput. Sci. , vol.32 , pp. 686-692
    • Randić, M.1
  • 14
    • 21844523502 scopus 로고
    • Similarity and dissimilarity in posets
    • (e) D.J. Klein, Similarity and dissimilarity in posets, J. Math. Chem. 18 (1995) 321-348.
    • (1995) J. Math. Chem. , vol.18 , pp. 321-348
    • Klein, D.J.1
  • 18
    • 0000157438 scopus 로고
    • Spectral differences between "isospectral" molecules
    • E. Heilbronner, T.B. Jones, Spectral differences between "isospectral" molecules, J. Am. Chem. Soc. 100 (1978) 6506-6507.
    • (1978) J. Am. Chem. Soc. , vol.100 , pp. 6506-6507
    • Heilbronner, E.1    Jones, T.B.2
  • 19
    • 0030567448 scopus 로고    scopus 로고
    • Almost-isospectral conjugated polyene molecules
    • J.R. Dias, Almost-isospectral conjugated polyene molecules, Chem. Phys. Lett. 253 (1996) 305-312.
    • (1996) Chem. Phys. Lett. , vol.253 , pp. 305-312
    • Dias, J.R.1
  • 20
    • 0028679732 scopus 로고
    • Integration of graph theory and quantum chemistry for structure-activity relationships
    • (a) K. Balasubramanian, Integration of graph theory and quantum chemistry for structure-activity relationships, SAR QSAR Environ. Res. 2 (1994) 59-77; Applications of combinatorics and graph theory to spectroscopy and quantum chemistry, Chem. Rev. 85 (1985) 599-618.
    • (1994) SAR QSAR Environ. Res. , vol.2 , pp. 59-77
    • Balasubramanian, K.1
  • 21
    • 0000134810 scopus 로고
    • Applications of combinatorics and graph theory to spectroscopy and quantum chemistry
    • (a) K. Balasubramanian, Integration of graph theory and quantum chemistry for structure-activity relationships, SAR QSAR Environ. Res. 2 (1994) 59-77; Applications of combinatorics and graph theory to spectroscopy and quantum chemistry, Chem. Rev. 85 (1985) 599-618.
    • (1985) Chem. Rev. , vol.85 , pp. 599-618
  • 23
    • 0002225001 scopus 로고
    • In search of structural invariants
    • M. Randić, In search of structural invariants, J. Math. Chem. 9 (1992) 97-146.
    • (1992) J. Math. Chem. , vol.9 , pp. 97-146
    • Randić, M.1
  • 25
    • 0001348660 scopus 로고
    • Graphical method for factorizing secular determinants of hückel molecular orbital theory
    • B.J. McClelland, Graphical method for factorizing secular determinants of Hückel molecular orbital theory, J. Chem. Soc., Faraday Trans. 2, 70 (1974) 1453-1456; Eigenvalues of the topological matrix, J. Chem. Soc., Faraday Trans. 2, 78 (1982) 911-916; On the graphical factorization of Hückel characteristic equations, Mol. Phys. 45 (1982) 189-190.
    • (1974) J. Chem. Soc., Faraday Trans. 2 , vol.70 , pp. 1453-1456
    • McClelland, B.J.1
  • 26
    • 3342976666 scopus 로고
    • Eigenvalues of the topological matrix
    • B.J. McClelland, Graphical method for factorizing secular determinants of Hückel molecular orbital theory, J. Chem. Soc., Faraday Trans. 2, 70 (1974) 1453-1456; Eigenvalues of the topological matrix, J. Chem. Soc., Faraday Trans. 2, 78 (1982) 911-916; On the graphical factorization of Hückel characteristic equations, Mol. Phys. 45 (1982) 189-190.
    • (1982) J. Chem. Soc., Faraday Trans. 2 , vol.78 , pp. 911-916
  • 27
    • 61349112803 scopus 로고
    • On the graphical factorization of hückel characteristic equations
    • B.J. McClelland, Graphical method for factorizing secular determinants of Hückel molecular orbital theory, J. Chem. Soc., Faraday Trans. 2, 70 (1974) 1453-1456; Eigenvalues of the topological matrix, J. Chem. Soc., Faraday Trans. 2, 78 (1982) 911-916; On the graphical factorization of Hückel characteristic equations, Mol. Phys. 45 (1982) 189-190.
    • (1982) Mol. Phys. , vol.45 , pp. 189-190
  • 28
    • 58149200079 scopus 로고
    • Structural origin of specific eigenvalues in chemical graphs of planar molecules
    • J.R. Dias, Structural origin of specific eigenvalues in chemical graphs of planar molecules, Mol. Phys. 85 (1995) 1043-1060.
    • (1995) Mol. Phys. , vol.85 , pp. 1043-1060
    • Dias, J.R.1
  • 29
    • 0007186257 scopus 로고    scopus 로고
    • Properties and relationships of right-hand mirror-plane fragments and their eigenvectors, the concept of complementarity of molecular graphs
    • J.R. Dias, Properties and relationships of right-hand mirror-plane fragments and their eigenvectors, the concept of complementarity of molecular graphs. Mol. Phys. 88 (1996) 407-417.
    • (1996) Mol. Phys. , vol.88 , pp. 407-417
    • Dias, J.R.1
  • 30
    • 0000033992 scopus 로고
    • A critique of frontier orbital theory
    • M.J.S. Dewar, A critique of frontier orbital theory, J. Mol. Struct. (Theochem) 200 (1989) 301-323.
    • (1989) J. Mol. Struct. (Theochem) , vol.200 , pp. 301-323
    • Dewar, M.J.S.1
  • 31
    • 0000668623 scopus 로고
    • The bond orders of some conjugated hydrocarbon molecules
    • G.G. Hall, The bond orders of some conjugated hydrocarbon molecules, Trans. Faraday Soc. 53 (1957) 573-581; Eigenvalues of molecular graphs, Bull. Inst. Math. Appl. 17 (1981) 70-72; Eigenvalue distributions in alternant hydrocarbons, J. Math. Chem. 13 (1993) 191-203.
    • (1957) Trans. Faraday Soc. , vol.53 , pp. 573-581
    • Hall, G.G.1
  • 32
    • 0000668623 scopus 로고
    • Eigenvalues of molecular graphs
    • G.G. Hall, The bond orders of some conjugated hydrocarbon molecules, Trans. Faraday Soc. 53 (1957) 573-581; Eigenvalues of molecular graphs, Bull. Inst. Math. Appl. 17 (1981) 70-72; Eigenvalue distributions in alternant hydrocarbons, J. Math. Chem. 13 (1993) 191-203.
    • (1981) Bull. Inst. Math. Appl. , vol.17 , pp. 70-72
  • 33
    • 0039145933 scopus 로고
    • Eigenvalue distributions in alternant hydrocarbons
    • G.G. Hall, The bond orders of some conjugated hydrocarbon molecules, Trans. Faraday Soc. 53 (1957) 573-581; Eigenvalues of molecular graphs, Bull. Inst. Math. Appl. 17 (1981) 70-72; Eigenvalue distributions in alternant hydrocarbons, J. Math. Chem. 13 (1993) 191-203.
    • (1993) J. Math. Chem. , vol.13 , pp. 191-203
  • 36
    • 0001684851 scopus 로고
    • Electrocyclization and cyclooligomerization reactions of 2,7-dimethyl-2,3,5,6-octatetraene with Ni(0) and Ni(II) complexes
    • D.J. Pasto, N.-Z. Huang, Electrocyclization and cyclooligomerization reactions of 2,7-dimethyl-2,3,5,6-octatetraene with Ni(0) and Ni(II) complexes, J. Org. Chem. 50 (1985) 4465-4467.
    • (1985) J. Org. Chem. , vol.50 , pp. 4465-4467
    • Pasto, D.J.1    Huang, N.-Z.2
  • 37
    • 34250115995 scopus 로고
    • Generation of the eigenvectors of the topological matrix from graph theory
    • A.J. Kassman, Generation of the eigenvectors of the topological matrix from graph theory, Theor. Chim. Acta 67 (1985) 255-262.
    • (1985) Theor. Chim. Acta , vol.67 , pp. 255-262
    • Kassman, A.J.1
  • 38
    • 0007181443 scopus 로고
    • Two new graph-theoretical methods for generation of eigenvectors of chemical graphs
    • A.K. Mukherjee, K.K. Datta, Two new graph-theoretical methods for generation of eigenvectors of chemical graphs, Proc. Indian Acad. Sci. 101 (1989) 499-517.
    • (1989) Proc. Indian Acad. Sci. , vol.101 , pp. 499-517
    • Mukherjee, A.K.1    Datta, K.K.2
  • 39
    • 84990666915 scopus 로고
    • Pairing theorem of graph eigenvalues, its new proof and a generalization
    • M. Shen, Pairing theorem of graph eigenvalues, its new proof and a generalization, Int. J. Quantum Chem. 37 (1990) 121-123.
    • (1990) Int. J. Quantum Chem. , vol.37 , pp. 121-123
    • Shen, M.1
  • 40
    • 0001142932 scopus 로고
    • Violation of hund's rule in non-kekulé hydrocarbons
    • (a) W.T. Borden, H. Iwamura, J.A. Berson, Violation of Hund's rule in non-Kekulé hydrocarbons, Acc. Chem. Res. 27 (1994) 109-116.
    • (1994) Acc. Chem. Res. , vol.27 , pp. 109-116
    • Borden, W.T.1    Iwamura, H.2    Berson, J.A.3
  • 41
    • 77956746499 scopus 로고
    • High-spin organic molecules and spin alignment in organic molecular assemblies
    • (b) H. Iwamura, High-spin organic molecules and spin alignment in organic molecular assemblies, Adv. Phys. Org. Chem. 26 (1990) 179-253.
    • (1990) Adv. Phys. Org. Chem. , vol.26 , pp. 179-253
    • Iwamura, H.1
  • 43
    • 11944269111 scopus 로고
    • Four-membered ring compounds containing bis(methylene)cyclobutene or tetrakis(methylene)cyclobutane moieties. Benzocyclobutadiene, benzodicyclobutadiene, biphenylene, and related compounds
    • F. Toda, P. Garratt, Four-membered ring compounds containing bis(methylene)cyclobutene or tetrakis(methylene)cyclobutane moieties. Benzocyclobutadiene, benzodicyclobutadiene, biphenylene, and related compounds, Chem. Rev. 92 (1992) 1685-1707.
    • (1992) Chem. Rev. , vol.92 , pp. 1685-1707
    • Toda, F.1    Garratt, P.2
  • 44
    • 0001462854 scopus 로고
    • A graph theoretical approach to conjugation and resonance energies of hydrocarbons
    • M. Randić, A graph theoretical approach to conjugation and resonance energies of hydrocarbons, Tetrahedron 33 (1977) 1905-1920.
    • (1977) Tetrahedron , vol.33 , pp. 1905-1920
    • Randić, M.1
  • 46
    • 84985516419 scopus 로고
    • Octalene-bicyclo[6.2.0] decapentaene conversion mediated by transition-metal complexes
    • (a) D. Kawka, P. Mues, E. Vogel, Octalene-bicyclo[6.2.0] decapentaene conversion mediated by transition-metal complexes, Angew. Chem., Int. Ed. Engl. 22 (1983) 1003-1004.
    • (1983) Angew. Chem., Int. Ed. Engl. , vol.22 , pp. 1003-1004
    • Kawka, D.1    Mues, P.2    Vogel, E.3
  • 47
    • 0000188953 scopus 로고
    • Synthesis of bicyclo[6.2.0] decapentaene
    • (b) M. Oda, H. Oikawa, Synthesis of bicyclo[6.2.0] decapentaene, Tetrahedron Lett. 21 (1980) 107-110.
    • (1980) Tetrahedron Lett. , vol.21 , pp. 107-110
    • Oda, M.1    Oikawa, H.2
  • 48
    • 0001152070 scopus 로고
    • Theoretical determination of molecular structure and conformation. 14. Is bicyclo[6.2.0]decapentaene aromatic or antiaromatic?
    • (a) D. Cremer, T. Schmidt, C.W. Bock, Theoretical determination of molecular structure and conformation. 14. Is bicyclo[6.2.0]decapentaene aromatic or antiaromatic? J. Org. Chem. 50 (1985) 2684-2688.
    • (1985) J. Org. Chem. , vol.50 , pp. 2684-2688
    • Cremer, D.1    Schmidt, T.2    Bock, C.W.3
  • 49
    • 84961480180 scopus 로고
    • Bicyclo[6.2.0]decapentaene
    • (b) N.L. Allinger, Y.H. Yuh, Bicyclo[6.2.0]decapentaene, Pure Appl. Chem. 55 (1983) 191-197.
    • (1983) Pure Appl. Chem. , vol.55 , pp. 191-197
    • Allinger, N.L.1    Yuh, Y.H.2
  • 50
    • 0141510537 scopus 로고
    • Maximum valence structures in nonbenzenoid polycyclic hydrocarbons
    • M. Randić, D. Plavsić, N. Trinajstić, Maximum valence structures in nonbenzenoid polycyclic hydrocarbons, Struct. Chem. 2 (1991) 543-554.34.
    • (1991) Struct. Chem. , vol.2 , pp. 543-55434
    • Randić, M.1    Plavsić, D.2    Trinajstić, N.3
  • 51
    • 33751259454 scopus 로고    scopus 로고
    • Topological indices and graph polynomials of some macrocyclic belt-shaped molecules
    • (a) I. Gutman, H. Hosoya, D. Babić, Topological indices and graph polynomials of some macrocyclic belt-shaped molecules, J. Chem. Soc., Faraday Trans. 92 (1996) 625-628.
    • (1996) J. Chem. Soc., Faraday Trans. , vol.92 , pp. 625-628
    • Gutman, I.1    Hosoya, H.2    Babić, D.3
  • 52
    • 0000906569 scopus 로고    scopus 로고
    • Is ferromagnetic spin coupling constant within homologous di- and triradicals?
    • (b) S. Li, J. Ma, Y. Jiang, Is ferromagnetic spin coupling constant within homologous di- and triradicals? J. Phys. Chem. 100 (1996) 4775-4780.
    • (1996) J. Phys. Chem. , vol.100 , pp. 4775-4780
    • Li, S.1    Ma, J.2    Jiang, Y.3
  • 53
    • 21144483555 scopus 로고
    • On the matching properties of three fence graphs
    • (c) H. Hosoya, F. Harary, On the matching properties of three fence graphs, J. Math. Chem. 12 (1993) 211-218.
    • (1993) J. Math. Chem. , vol.12 , pp. 211-218
    • Hosoya, H.1    Harary, F.2
  • 54
    • 0040012019 scopus 로고
    • Analysis of the π-electronic structure of infinitely large networks
    • (d) G. Ying-Duo, H. Hosoya, Analysis of the π-electronic structure of infinitely large networks, Theor. Chim. Acta 81 (1991) 105-123; J. Mol. Struct. (Theochem) 206 (1990) 153-172.
    • (1991) Theor. Chim. Acta , vol.81 , pp. 105-123
    • Ying-Duo, G.1    Hosoya, H.2
  • 55
    • 0041199208 scopus 로고
    • (d) G. Ying-Duo, H. Hosoya, Analysis of the π-electronic structure of infinitely large networks, Theor. Chim. Acta 81 (1991) 105-123; J. Mol. Struct. (Theochem) 206 (1990) 153-172.
    • (1990) J. Mol. Struct. (Theochem) , vol.206 , pp. 153-172
  • 56
    • 4043163338 scopus 로고
    • On the classification of polyhex polymers
    • (e) D.J. Klein, W.C. Herndon, M. Randi ć, On the classification of polyhex polymers, New J. Chem. 12 (1988) 71-76.
    • (1988) New J. Chem. , vol.12 , pp. 71-76
    • Klein, D.J.1    Herndon, W.C.2    Ć, M.R.3
  • 57
  • 58
    • 0001158881 scopus 로고
    • Molecular ladders constituted of laterally-fused 1,4-cyclohexadiene subunits. Open-chain models of the [n]beltenes
    • (a) R.J. Graham, L.A. Paquette, Molecular ladders constituted of laterally-fused 1,4-cyclohexadiene subunits. Open-chain models of the [n]beltenes, J. Org. Chem. 60 (1995) 5770-5777.
    • (1995) J. Org. Chem. , vol.60 , pp. 5770-5777
    • Graham, R.J.1    Paquette, L.A.2
  • 59
    • 0000896542 scopus 로고
    • Design, synthesis, and characterization of three kinds of cross-conjugated hexacarbenes with high-spin ground states
    • (b) K. Nakamura, N. Matsuda, K. Takahashi, K. Inoue, N. Koga, H. Iwamura, Design, synthesis, and characterization of three kinds of cross-conjugated hexacarbenes with high-spin ground states, J. Am. Chem. Soc. 117 (1995) 5550-5560.
    • (1995) J. Am. Chem. Soc. , vol.117 , pp. 5550-5560
    • Nakamura, K.1    Matsuda, N.2    Takahashi, K.3    Inoue, K.4    Koga, N.5    Iwamura, H.6
  • 60
    • 4243542678 scopus 로고
    • Organic diradicals and polyradicals, from spin coupling to magnetism?
    • (c) A. Rajca, Organic diradicals and polyradicals, from spin coupling to magnetism? Chem. Rev. 94 (1994) 871-893.
    • (1994) Chem. Rev. , vol.94 , pp. 871-893
    • Rajca, A.1
  • 62
    • 12044259667 scopus 로고
    • Spin control in organic molecules
    • (e) D.A. Dougherty, Spin control in organic molecules, Acc. Chem. Res. 24 (1991) 88-94.
    • (1991) Acc. Chem. Res. , vol.24 , pp. 88-94
    • Dougherty, D.A.1
  • 63
    • 0010721145 scopus 로고
    • Determining select eigenvalues by embedding smaller structures onto larger on
    • J.R. Dias, Determining select eigenvalues by embedding smaller structures onto larger on, MATCH 22 (1987) 257-268.
    • (1987) MATCH , vol.22 , pp. 257-268
    • Dias, J.R.1
  • 65
    • 0010724254 scopus 로고
    • On the characteristic polynomial and other structural invariants
    • J.R. Dias, On the characteristic polynomial and other structural invariants, J. Mol. Struct. (Theochem) 149 (1987) 213-241.
    • (1987) J. Mol. Struct. (Theochem) , vol.149 , pp. 213-241
    • Dias, J.R.1
  • 66
    • 3743122487 scopus 로고
    • O subspectral problem-benzenoid hydrocarbons with common eigenvalues ± 1
    • Y.-S. Jiang, G.-Y. Chen, O subspectral problem-benzenoid hydrocarbons with common eigenvalues ± 1, Theor. Chim. Acta 76 (1990) 437-450.
    • (1990) Theor. Chim. Acta , vol.76 , pp. 437-450
    • Jiang, Y.-S.1    Chen, G.-Y.2
  • 67
    • 3743071183 scopus 로고
    • On embedding; benzenoid hydrocarbons with common eigenvalues ± 1
    • J. Liu, On embedding; benzenoid hydrocarbons with common eigenvalues ± 1, J. Mol. Struct. (Theochem) 337 (1995) 179-188.
    • (1995) J. Mol. Struct. (Theochem) , vol.337 , pp. 179-188
    • Liu, J.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.