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Volumn 61, Issue , 2011, Pages 1-48

Bond Differentiation and Orbital Decoupling in the Orbital-Communication Theory of the Chemical Bond

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EID: 79960304651     PISSN: 00653276     EISSN: None     Source Type: Book Series    
DOI: 10.1016/B978-0-12-386013-2.00001-2     Document Type: Book
Times cited : (39)

References (74)
  • 1
    • 0001735517 scopus 로고
    • On the mathematical foundations of theoretical statistics
    • Fisher R.A. On the mathematical foundations of theoretical statistics. Philos. Trans. R. Soc. (London) 1922, 222:309.
    • (1922) Philos. Trans. R. Soc. (London) , vol.222 , pp. 309
    • Fisher, R.A.1
  • 2
    • 84939431353 scopus 로고
    • Theory of statistical estimation
    • Fisher R.A. Theory of statistical estimation. Proc. Cambridge Phil. Soc. 1925, 22:700.
    • (1925) Proc. Cambridge Phil. Soc. , vol.22 , pp. 700
    • Fisher, R.A.1
  • 4
    • 84856043672 scopus 로고
    • The mathematical theory of communication
    • 623
    • Shannon C.E. The mathematical theory of communication. Bell System Tech. J. 1948, 27:379. 623.
    • (1948) Bell System Tech. J. , vol.27 , pp. 379
    • Shannon, C.E.1
  • 10
    • 0034254984 scopus 로고    scopus 로고
    • Information theory, atoms-in-molecules, and molecular similarity
    • Nalewajski R.F., Parr R.G. Information theory, atoms-in-molecules, and molecular similarity. Proc. Natl. Acad. Sci. USA 2000, 97:8879.
    • (2000) Proc. Natl. Acad. Sci. USA , vol.97 , pp. 8879
    • Nalewajski, R.F.1    Parr, R.G.2
  • 11
    • 0035833816 scopus 로고    scopus 로고
    • Information theoretic thermodynamics of molecules and their Hirshfeld fragments
    • Nalewajski R.F., Parr R.G. Information theoretic thermodynamics of molecules and their Hirshfeld fragments. J. Phys. Chem. A 2001, 105:7391.
    • (2001) J. Phys. Chem. A , vol.105 , pp. 7391
    • Nalewajski, R.F.1    Parr, R.G.2
  • 12
    • 0036244624 scopus 로고    scopus 로고
    • Hirshfeld analysis of molecular densities: Subsystem probabilities and charge sensitivities
    • Nalewajski R.F. Hirshfeld analysis of molecular densities: Subsystem probabilities and charge sensitivities. Phys. Chem. Chem. Phys. 2002, 4:1710.
    • (2002) Phys. Chem. Chem. Phys. , vol.4 , pp. 1710
    • Nalewajski, R.F.1
  • 14
    • 0041887194 scopus 로고    scopus 로고
    • Entropy displacement analysis of electron distributions in molecules and their Hirshfeld atoms
    • Nalewajski R.F., Broniatowska E. Entropy displacement analysis of electron distributions in molecules and their Hirshfeld atoms. J. Phys. Chem. A 2003, 107:6270.
    • (2003) J. Phys. Chem. A , vol.107 , pp. 6270
    • Nalewajski, R.F.1    Broniatowska, E.2
  • 15
    • 0038441907 scopus 로고    scopus 로고
    • Information distance approach to Hammond postulate
    • Nalewajski R.F., Broniatowska E. Information distance approach to Hammond postulate. Chem. Phys. Lett. 2003, 376:33.
    • (2003) Chem. Phys. Lett. , vol.376 , pp. 33
    • Nalewajski, R.F.1    Broniatowska, E.2
  • 16
    • 33751218316 scopus 로고    scopus 로고
    • Atoms-in-molecules from the stockholder partition of molecular two-electron distribution
    • Nalewajski R.F., Broniatowska E. Atoms-in-molecules from the stockholder partition of molecular two-electron distribution. Theret. Chem. Acc. 2007, 117:7.
    • (2007) Theret. Chem. Acc. , vol.117 , pp. 7
    • Nalewajski, R.F.1    Broniatowska, E.2
  • 17
    • 13144275285 scopus 로고    scopus 로고
    • Entropy/information indices of the "stockholder" atoms-in-molecules
    • Nalewajski R.F., Broniatowska E. Entropy/information indices of the "stockholder" atoms-in-molecules. Int. J. Quantum Chem. 2005, 101:349.
    • (2005) Int. J. Quantum Chem. , vol.101 , pp. 349
    • Nalewajski, R.F.1    Broniatowska, E.2
  • 18
  • 19
    • 0034497607 scopus 로고    scopus 로고
    • Entropic measures of bond multiplicity from the information theory
    • Nalewajski R.F. Entropic measures of bond multiplicity from the information theory. J. Phys. Chem. A 2000, 104:11940.
    • (2000) J. Phys. Chem. A , vol.104 , pp. 11940
    • Nalewajski, R.F.1
  • 20
    • 3042744031 scopus 로고    scopus 로고
    • Entropy descriptors of the chemical bond in information theory. I. Basic concepts and relations
    • Nalewajski R.F. Entropy descriptors of the chemical bond in information theory. I. Basic concepts and relations. Mol. Phys. 2004, 102:531.
    • (2004) Mol. Phys. , vol.102 , pp. 531
    • Nalewajski, R.F.1
  • 21
    • 3042784840 scopus 로고    scopus 로고
    • Entropy descriptors of the chemical bond in information theory. II. Applications to simple orbital models
    • Nalewajski R.F. Entropy descriptors of the chemical bond in information theory. II. Applications to simple orbital models. Mol. Phys. 2004, 102:547.
    • (2004) Mol. Phys. , vol.102 , pp. 547
    • Nalewajski, R.F.1
  • 22
    • 25144499851 scopus 로고    scopus 로고
    • Partial communication channels of molecular fragments and their entropy/information indices
    • Nalewajski R.F. Partial communication channels of molecular fragments and their entropy/information indices. Mol. Phys. 2005, 103:451.
    • (2005) Mol. Phys. , vol.103 , pp. 451
    • Nalewajski, R.F.1
  • 23
    • 31844432385 scopus 로고    scopus 로고
    • Comparison between valence-bond and communication theories of the chemical bond in H2
    • Nalewajski R.F. Comparison between valence-bond and communication theories of the chemical bond in H2. Mol. Phys. 2006, 104:365.
    • (2006) Mol. Phys. , vol.104 , pp. 365
    • Nalewajski, R.F.1
  • 24
    • 32444437031 scopus 로고    scopus 로고
    • Atomic resolution of bond descriptors in the two-orbital model
    • Nalewajski R.F. Atomic resolution of bond descriptors in the two-orbital model. Mol. Phys. 2006, 104:493.
    • (2006) Mol. Phys. , vol.104 , pp. 493
    • Nalewajski, R.F.1
  • 25
    • 25144444047 scopus 로고    scopus 로고
    • Reduced communication channels of molecular fragments and their entropy/information bond indices
    • Nalewajski R.F. Reduced communication channels of molecular fragments and their entropy/information bond indices. Theoret. Chem. Acc. 2005, 114:4.
    • (2005) Theoret. Chem. Acc. , vol.114 , pp. 4
    • Nalewajski, R.F.1
  • 26
    • 21244486734 scopus 로고    scopus 로고
    • Entropy/information bond indices of molecular fragments
    • Nalewajski R.F. Entropy/information bond indices of molecular fragments. J. Math. Chem. 2005, 38:43.
    • (2005) J. Math. Chem. , vol.38 , pp. 43
    • Nalewajski, R.F.1
  • 27
    • 62949170855 scopus 로고    scopus 로고
    • Communication theory perspective on valence bond theory
    • Nalewajski R.F. Communication theory perspective on valence bond theory. J. Math. Chem. 2009, 45:709.
    • (2009) J. Math. Chem. , vol.45 , pp. 709
    • Nalewajski, R.F.1
  • 28
    • 34250692999 scopus 로고    scopus 로고
    • Information-scattering perspective on orbital hybridization
    • Nalewajski R.F. Information-scattering perspective on orbital hybridization. J. Phys. Chem. A 2007, 111:4855.
    • (2007) J. Phys. Chem. A , vol.111 , pp. 4855
    • Nalewajski, R.F.1
  • 29
    • 0037714501 scopus 로고    scopus 로고
    • Information theoretic approach to fluctuations and electron flows between molecular fragments
    • Nalewajski R.F. Information theoretic approach to fluctuations and electron flows between molecular fragments. J. Phys. Chem. A 2003, 107:3792.
    • (2003) J. Phys. Chem. A , vol.107 , pp. 3792
    • Nalewajski, R.F.1
  • 30
    • 2442595062 scopus 로고    scopus 로고
    • Local information-distance thermodynamics of molecular fragments
    • Nalewajski R.F. Local information-distance thermodynamics of molecular fragments. Ann. Phys. (Leipzig) 2004, 13:201.
    • (2004) Ann. Phys. (Leipzig) , vol.13 , pp. 201
    • Nalewajski, R.F.1
  • 31
    • 31744434743 scopus 로고    scopus 로고
    • Electronic chemical potential as information temperature
    • Nalewajski R.F. Electronic chemical potential as information temperature. Mol. Phys. 2006, 104:255.
    • (2006) Mol. Phys. , vol.104 , pp. 255
    • Nalewajski, R.F.1
  • 32
    • 36549100412 scopus 로고
    • A simple measure of electron localization in atomic and molecular systems
    • Becke A.D., Edgecombe K.E.J. A simple measure of electron localization in atomic and molecular systems. J. Chem. Phys. 1990, 92:5397.
    • (1990) J. Chem. Phys. , vol.92 , pp. 5397
    • Becke, A.D.1    Edgecombe, K.E.J.2
  • 34
    • 50849093908 scopus 로고    scopus 로고
    • Use of Fisher information in quantum chemistry
    • Nalewajski R.F. Use of Fisher information in quantum chemistry. Int. J. Quantum. Chem. 2008, 108:2230.
    • (2008) Int. J. Quantum. Chem. , vol.108 , pp. 2230
    • Nalewajski, R.F.1
  • 35
    • 77954631769 scopus 로고    scopus 로고
    • Use of non-additive Fisher information in probing the chemical bonds
    • Nalewajski R.F., de Silva P., Mrozek J. Use of non-additive Fisher information in probing the chemical bonds. J. Mol. Struct.: Theochem 2010, 954:57.
    • (2010) J. Mol. Struct.: Theochem , vol.954 , pp. 57
    • Nalewajski, R.F.1    de Silva, P.2    Mrozek, J.3
  • 36
    • 79960326022 scopus 로고    scopus 로고
    • Kinetic-energy/Fisher-information indicators of chemical bonds
    • in: A. Wang, T.A. Wesoxowski, (Eds.), Kinetic Energy Functional, World Scientific, Singapore, in press.
    • R.F. Nalewajski, P. de Silva, J. Mrozek, Kinetic-energy/Fisher-information indicators of chemical bonds, in: A. Wang, T.A. Wesoxowski, (Eds.), Kinetic Energy Functional, World Scientific, Singapore, in press.
    • Nalewajski, R.F.1    de Silva, P.2    Mrozek, J.3
  • 37
    • 77952953705 scopus 로고    scopus 로고
    • Use of non-additive information measures in exploring molecular electronic structure: Stockholder bonded atoms and role of kinetic energy in the chemical bonds
    • Nalewajski R.F. Use of non-additive information measures in exploring molecular electronic structure: Stockholder bonded atoms and role of kinetic energy in the chemical bonds. J. Math. Chem. 2010, 47:667.
    • (2010) J. Math. Chem. , vol.47 , pp. 667
    • Nalewajski, R.F.1
  • 39
    • 79960297954 scopus 로고
    • Applications of Information Theory in Chemical Physics. Ph. D. Thesis; University of North Carolina, Chapel Hill
    • S.B. Sears, Applications of Information Theory in Chemical Physics. Ph. D. Thesis; University of North Carolina, Chapel Hill, 1980.
    • (1980)
    • Sears, S.B.1
  • 40
    • 0001197070 scopus 로고
    • On the quantum-mechanical kinetic energy as a measure of information in a distribution
    • Sears S.B., Parr R.G., Dinur U. On the quantum-mechanical kinetic energy as a measure of information in a distribution. Isr. J. Chem. 1980, 19:165.
    • (1980) Isr. J. Chem. , vol.19 , pp. 165
    • Sears, S.B.1    Parr, R.G.2    Dinur, U.3
  • 42
    • 62949127613 scopus 로고    scopus 로고
    • On molecular similarity in communication theory of the chemical bond
    • Nalewajski R.F. On molecular similarity in communication theory of the chemical bond. J. Math. Chem. 2009, 45:607.
    • (2009) J. Math. Chem. , vol.45 , pp. 607
    • Nalewajski, R.F.1
  • 43
    • 33745586569 scopus 로고    scopus 로고
    • Molecular communication channels of model excited electron configurations
    • Nalewajski R.F. Molecular communication channels of model excited electron configurations. Mol. Phys. 2006, 104:1977.
    • (2006) Mol. Phys. , vol.104 , pp. 1977
    • Nalewajski, R.F.1
  • 44
    • 33746603117 scopus 로고    scopus 로고
    • Orbital resolution of molecular information channels and stockholder atoms
    • Nalewajski R.F. Orbital resolution of molecular information channels and stockholder atoms. Mol. Phys. 2006, 104:2533.
    • (2006) Mol. Phys. , vol.104 , pp. 2533
    • Nalewajski, R.F.1
  • 45
    • 34250723585 scopus 로고    scopus 로고
    • Entropic bond indices from molecular information channels in orbital resolution: Excited configurations
    • Nalewajski R.F. Entropic bond indices from molecular information channels in orbital resolution: Excited configurations. Mol. Phys. 2006, 104:3339.
    • (2006) Mol. Phys. , vol.104 , pp. 3339
    • Nalewajski, R.F.1
  • 46
    • 67649807698 scopus 로고    scopus 로고
    • Information origins of the chemical bond: Bond descriptors from molecular communication channels in orbital resolution
    • Nalewajski R.F. Information origins of the chemical bond: Bond descriptors from molecular communication channels in orbital resolution. Int. J. Quantum. Chem. 2009, 109:2495.
    • (2009) Int. J. Quantum. Chem. , vol.109 , pp. 2495
    • Nalewajski, R.F.1
  • 47
    • 58149268911 scopus 로고    scopus 로고
    • Chemical bond descriptors from molecular information channels in orbital resolution
    • Nalewajski R.F. Chemical bond descriptors from molecular information channels in orbital resolution. Int. J. Quantum. Chem. 2009, 109:425.
    • (2009) Int. J. Quantum. Chem. , vol.109 , pp. 425
    • Nalewajski, R.F.1
  • 48
    • 61849174232 scopus 로고    scopus 로고
    • Multiple, localized and delocalized/conjugated bonds in the orbital-communication theory of molecular systems
    • Nalewajski R.F. Multiple, localized and delocalized/conjugated bonds in the orbital-communication theory of molecular systems. Adv. Quant. Chem. 2009, 56:217.
    • (2009) Adv. Quant. Chem. , vol.56 , pp. 217
    • Nalewajski, R.F.1
  • 49
    • 37549060666 scopus 로고    scopus 로고
    • Entropic bond indices from molecular information channels in orbital resolution: Ground-state systems
    • Nalewajski R.F. Entropic bond indices from molecular information channels in orbital resolution: Ground-state systems. J. Math. Chem. 2008, 43:265.
    • (2008) J. Math. Chem. , vol.43 , pp. 265
    • Nalewajski, R.F.1
  • 50
    • 38549118265 scopus 로고    scopus 로고
    • Chemical bonds through probability scattering: Information channels for intermediate-orbital stages
    • Nalewajski R.F. Chemical bonds through probability scattering: Information channels for intermediate-orbital stages. J. Math. Chem. 2008, 43:780.
    • (2008) J. Math. Chem. , vol.43 , pp. 780
    • Nalewajski, R.F.1
  • 52
    • 37549006850 scopus 로고
    • Application of the Pople-Santry-Segal CNDO method to the cyclopropylcarbinyl and cyclobutyl cation and to bicyclobutane
    • Wiberg K.A. Application of the Pople-Santry-Segal CNDO method to the cyclopropylcarbinyl and cyclobutyl cation and to bicyclobutane. Tetrahedron 1968, 24:1083.
    • (1968) Tetrahedron , vol.24 , pp. 1083
    • Wiberg, K.A.1
  • 53
    • 85047668974 scopus 로고
    • Valency. I. Quantum chemical definition and properties
    • Gopinathan M.S., Jug K. Valency. I. Quantum chemical definition and properties. Theoret. Chim. Acta (Berl.) 1983, 63:497.
    • (1983) Theoret. Chim. Acta (Berl.) , vol.63 , pp. 497
    • Gopinathan, M.S.1    Jug, K.2
  • 54
    • 0011559612 scopus 로고
    • Valency. II. Applications to molecules with first-row atoms
    • Gopinathan M.S., Jug K. Valency. II. Applications to molecules with first-row atoms. Theoret. Chim. Acta (Berl.) 1983, 63:511.
    • (1983) Theoret. Chim. Acta (Berl.) , vol.63 , pp. 511
    • Gopinathan, M.S.1    Jug, K.2
  • 55
    • 0043203777 scopus 로고
    • Valence in molecular orbital theory
    • Springer, Heidelberg, M. Z.B. (Ed.)
    • Jug K., Gopinathan M.S. Valence in molecular orbital theory. Theoretical Models of Chemical Bonding 1990, Vol. II:77. Springer, Heidelberg. M. Z.B. (Ed.).
    • (1990) Theoretical Models of Chemical Bonding , vol.2 , pp. 77
    • Jug, K.1    Gopinathan, M.S.2
  • 56
    • 0000661243 scopus 로고
    • Charge, bond order and valence in the ab initio SCF theory
    • Mayer I. Charge, bond order and valence in the ab initio SCF theory. Chem. Phys. Lett. 1983, 97:270.
    • (1983) Chem. Phys. Lett. , vol.97 , pp. 270
    • Mayer, I.1
  • 58
    • 84987100907 scopus 로고
    • Modified valence indices from the two-particle density matrix
    • Nalewajski R.F., Mrozek J. Modified valence indices from the two-particle density matrix. Int. J. Quantum Chem. 1994, 51:187.
    • (1994) Int. J. Quantum Chem. , vol.51 , pp. 187
    • Nalewajski, R.F.1    Mrozek, J.2
  • 59
    • 84987092056 scopus 로고
    • Quantum mechanical valence study of a bond-breaking - bond-forming process in triatomic systems
    • Nalewajski R.F., Formosinho S.J., Varandas A.J.C., Mrozek J. Quantum mechanical valence study of a bond-breaking - bond-forming process in triatomic systems. Int. J. Quantum Chem. 1994, 52:1153.
    • (1994) Int. J. Quantum Chem. , vol.52 , pp. 1153
    • Nalewajski, R.F.1    Formosinho, S.J.2    Varandas, A.J.C.3    Mrozek, J.4
  • 60
    • 0030165709 scopus 로고    scopus 로고
    • Quantum-mechanical valence indices from the one-determinantal difference approach
    • Nalewajski R.F., Mrozek J., Mazur G. Quantum-mechanical valence indices from the one-determinantal difference approach. Can. J. Chem. 1996, 100:1121.
    • (1996) Can. J. Chem. , vol.100 , pp. 1121
    • Nalewajski, R.F.1    Mrozek, J.2    Mazur, G.3
  • 62
    • 0032343750 scopus 로고    scopus 로고
    • Exploring bonding patterns of molecular systems using quantum mechanical bond multiplicities
    • Mrozek J., Nalewajski R.F., Michalak A. Exploring bonding patterns of molecular systems using quantum mechanical bond multiplicities. Polish J. Chem. 1998, 72:1779.
    • (1998) Polish J. Chem. , vol.72 , pp. 1779
    • Mrozek, J.1    Nalewajski, R.F.2    Michalak, A.3
  • 63
    • 1442287420 scopus 로고    scopus 로고
    • Entropic and difference bond multiplicities from the two-electron probabilities in orbital resolution
    • Nalewajski R.F. Entropic and difference bond multiplicities from the two-electron probabilities in orbital resolution. Chem. Phys. Lett. 2004, 386:265.
    • (2004) Chem. Phys. Lett. , vol.386 , pp. 265
    • Nalewajski, R.F.1
  • 64
    • 0000095567 scopus 로고
    • A qualitative valence bond model for organic reactions
    • Kluwer, Dordrecht, J. Bertran, I.G. Czismadia (Eds.) New Theoretical Concepts for Understanding Organic Reactions
    • Shaik S. A qualitative valence bond model for organic reactions. NATO ASI Series 1989, Vol. C267:165. Kluwer, Dordrecht. J. Bertran, I.G. Czismadia (Eds.).
    • (1989) NATO ASI Series , vol.C267 , pp. 165
    • Shaik, S.1
  • 65
    • 0000959616 scopus 로고
    • Curve crossing diagrams as general models for chemical structure and reactivity
    • Springer, Heidelberg, Z.B. Maksić (Ed.)
    • Shaik S., Hiberty P.C. Curve crossing diagrams as general models for chemical structure and reactivity. Theoretical Models of Chemical Bonding 1991, Vol. IV:269. Springer, Heidelberg. Z.B. Maksić (Ed.).
    • (1991) Theoretical Models of Chemical Bonding , vol.4 , pp. 269
    • Shaik, S.1    Hiberty, P.C.2
  • 66
    • 77956729393 scopus 로고
    • Valence bond mixing and curve crossing diagrams in chemical reactivity and bonding
    • Shaik S., Hiberty P.C. Valence bond mixing and curve crossing diagrams in chemical reactivity and bonding. Adv. Quant. Chem. 1995, 26:100.
    • (1995) Adv. Quant. Chem. , vol.26 , pp. 100
    • Shaik, S.1    Hiberty, P.C.2
  • 67
    • 0000698646 scopus 로고
    • Influence of σ and π electrons on aromaticity
    • Jug K., Köster A.M. Influence of σ and π electrons on aromaticity. J. Am. Chem. Soc. 1990, 112:6772.
    • (1990) J. Am. Chem. Soc. , vol.112 , pp. 6772
    • Jug, K.1    Köster, A.M.2
  • 68
    • 77952953216 scopus 로고    scopus 로고
    • Many-orbital probabilities and their entropy/information descriptors in orbital communication theory of the chemical bond
    • Nalewajski R.F. Many-orbital probabilities and their entropy/information descriptors in orbital communication theory of the chemical bond. J. Math. Chem. 2010, 47:692.
    • (2010) J. Math. Chem. , vol.47 , pp. 692
    • Nalewajski, R.F.1
  • 69
    • 77952952512 scopus 로고    scopus 로고
    • Entropy/information coupling between orbital communications in molecular subsystems
    • Nalewajski R.F. Entropy/information coupling between orbital communications in molecular subsystems. J. Math. Chem. 2010, 47:808.
    • (2010) J. Math. Chem. , vol.47 , pp. 808
    • Nalewajski, R.F.1
  • 70
    • 78751644403 scopus 로고    scopus 로고
    • Use of the bond-projected superposition principle in determining the conditional probabilities of orbital events in molecular fragments
    • in press
    • Nalewajski R.F. Use of the bond-projected superposition principle in determining the conditional probabilities of orbital events in molecular fragments. J. Math. Chem. 2011, 49:592. in press.
    • (2011) J. Math. Chem. , vol.49 , pp. 592
    • Nalewajski, R.F.1
  • 71
    • 78751641657 scopus 로고    scopus 로고
    • Through-space and through-bridge components of chemical bonds
    • Nalewajski R.F. Through-space and through-bridge components of chemical bonds. J. Math. Chem. 2011, 49:371.
    • (2011) J. Math. Chem. , vol.49 , pp. 371
    • Nalewajski, R.F.1
  • 72
    • 78751646117 scopus 로고    scopus 로고
    • Chemical bonds from the through-bridge orbital communications in prototype molecular systems
    • in press
    • Nalewajski R.F. Chemical bonds from the through-bridge orbital communications in prototype molecular systems. J. Math. Chem. 2011, 49:546. in press.
    • (2011) J. Math. Chem. , vol.49 , pp. 546
    • Nalewajski, R.F.1
  • 73
    • 79751502630 scopus 로고    scopus 로고
    • On interference of orbital communications in molecular systems
    • in press
    • Nalewajski R.F. On interference of orbital communications in molecular systems. J. Math. Chem. 2011, 49:806. in press.
    • (2011) J. Math. Chem. , vol.49 , pp. 806
    • Nalewajski, R.F.1


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