Skip to main content

Information Theory Insights into Molecular Electronic Structure and Reactivity

  • Chapter
  • First Online:
Applications of Density Functional Theory to Chemical Reactivity

Part of the book series: Structure and Bonding ((STRUCTURE,volume 149))

This is a preview of subscription content, log in via an institution to check access.

Access this chapter

Chapter
USD 29.95
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
eBook
USD 169.00
Price excludes VAT (USA)
  • Available as EPUB and PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book
USD 219.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info
Hardcover Book
USD 219.99
Price excludes VAT (USA)
  • Durable hardcover edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Purchases are for personal use only

Institutional subscriptions

References

  1. Fisher RA (1925) Proc Cambridge Philos Soc 22:700

    Article  Google Scholar 

  2. Frieden BR (2004) Physics from the Fisher information—a unification, 2nd edn. Cambridge University, Cambridge

    Book  Google Scholar 

  3. Shannon CE (1948) Bell System Tech J 27:379, 623

    Google Scholar 

  4. Shannon CE, Weaver W (1949) The mathematical theory of communication. University of Illinois, Urbana

    Google Scholar 

  5. Kullback S, Leibler RA (1951) Ann Math Stat 22: 79

    Google Scholar 

  6. Kullback S (1959) Information theory and statistics. Wiley, New York

    Google Scholar 

  7. Abramson N (1963) Information theory and coding. McGraw-Hill, New York

    Google Scholar 

  8. Pfeifer PE (1978) Concepts of probability theory, 2nd edn. Dover, New York

    Google Scholar 

  9. Nalewajski RF (2006) Information theory of molecular systems. Elsevier, Amsterdam

    Google Scholar 

  10. Nalewajski RF (2010) Information origins of the chemical bond. Nova, New York

    Google Scholar 

  11. Nalewajski RF (2012) Perspectives in electronic structure theory. Springer, Heidelberg (in press)

    Google Scholar 

  12. Nalewajski RF (2011) In: Hong WI (ed) Mathematical chemistry. Nova, New York, p 247

    Google Scholar 

  13. Nalewajski RF (2011) In: Putz MV (ed) Chemical information and computation challenges in 21st century. Nova Science Publishers, New York (in press)

    Google Scholar 

  14. Nalewajski RF, deSilva P, Mrozek J (2011) In: Roy AK (ed) Theoretical and computational developments in modern density functional theory. Nova Science Publishers, New York (in press)

    Google Scholar 

  15. Nalewajski RF, Åšwitka E, Michalak A (2002) Int J Quantum Chem 87:198

    Article  CAS  Google Scholar 

  16. Nalewajski RF, Broniatowska E (2003) J Phys Chem A 107:6270

    Article  CAS  Google Scholar 

  17. Nalewajski RF, Parr RG (2000) Proc Natl Acad Sci USA 97:8879

    Article  CAS  Google Scholar 

  18. Nalewajski RF, Loska R (2001) Theoret Chem Acc 105:374

    Article  CAS  Google Scholar 

  19. Nalewajski RF (2002) Phys Chem Chem Phys 4:1710

    Article  CAS  Google Scholar 

  20. Nalewajski RF (2003) Chem Phys Lett 372:28

    Article  CAS  Google Scholar 

  21. Parr RG, Ayers PW, Nalewajski RF (2005) J Phys Chem A 109:3957

    Article  CAS  Google Scholar 

  22. Nalewajski RF (2003) Adv Quant Chem 43:119

    Article  CAS  Google Scholar 

  23. Nalewajski RF, Broniatowska E (2007) Theoret Chem Acc 117:7

    Article  CAS  Google Scholar 

  24. Nalewajski RF, Parr RG (2001) J Phys Chem A 105:7391

    Article  CAS  Google Scholar 

  25. Hirshfeld FL (1977) Theoret Chim Acta (Berl) 44:129

    Article  CAS  Google Scholar 

  26. Nalewajski RF (2008) Int J Quantum Chem 108:2230

    Article  CAS  Google Scholar 

  27. Nalewajski RF (2010) J Math Chem 47:667

    Article  CAS  Google Scholar 

  28. Nalewajski RF, deSilva P, Mrozek J (2010) J Mol Struct Theochem 954:57

    Article  CAS  Google Scholar 

  29. Nalewajski RF, Köster AM, Escalante S (2005) J Phys Chem A 109:10038

    Article  CAS  Google Scholar 

  30. Becke AD, Edgecombe KE (1990) J Chem Phys 92:5397

    Article  CAS  Google Scholar 

  31. Silvi B, Savin A (1994) Nature 371:683

    Article  CAS  Google Scholar 

  32. Savin A, Nesper R, Wengert S, Fässler TF (1997) Angew Chem Int Ed Engl 36:1808

    Article  CAS  Google Scholar 

  33. Nalewajski RF (2000) J Phys Chem A 104:11940

    Article  CAS  Google Scholar 

  34. Nalewajski RF, Jug K (2002) In: Sen KD (ed) Reviews of modern quantum chemistry: a celebration of the contributions of Robert G. Parr, Vol. I. World Scientific, Singapore, p. 148

    Google Scholar 

  35. Nalewajski RF (2004) Struct Chem 15:391

    Article  CAS  Google Scholar 

  36. Nalewajski RF (2004) Mol Phys 102:531, 547

    Article  CAS  Google Scholar 

  37. Nalewajski RF (2005) Theoret Chem Acc 114:4

    Article  CAS  Google Scholar 

  38. Nalewajski RF (2008) J Math Chem 43:265

    Article  CAS  Google Scholar 

  39. Nalewajski RF (2009) Int J Quantum Chem 109:425

    Article  CAS  Google Scholar 

  40. Nalewajski RF (2005) Mol Phys 103:451

    Article  CAS  Google Scholar 

  41. Nalewajski RF (2006) Mol Phys 104:365, 493, 1977, 2533

    Article  CAS  Google Scholar 

  42. Nalewajski RF (2005) J Math Chem 38:43

    Article  CAS  Google Scholar 

  43. Nalewajski RF (2008) J Math Chem 44:414

    Google Scholar 

  44. Nalewajski RF (2009) J Math Chem 45:607

    Article  CAS  Google Scholar 

  45. Nalewajski RF (2009) J Math Chem 45:709

    Article  CAS  Google Scholar 

  46. Nalewajski RF (2009) J Math Chem 45:776

    Article  CAS  Google Scholar 

  47. Nalewajski RF (2009) J Math Chem 45:1041

    Article  CAS  Google Scholar 

  48. Nalewajski RF (2010) J Math Chem 47:709

    Article  CAS  Google Scholar 

  49. Nalewajski RF (2008) J Math Chem 43:780

    Article  CAS  Google Scholar 

  50. Nalewajski RF (2007) J Phys Chem A 111:4855

    Article  CAS  Google Scholar 

  51. Nalewajski RF (2006) Mol Phys 104:3339

    Article  CAS  Google Scholar 

  52. Nalewajski RF (2003) J Phys Chem A 107:3792

    Article  CAS  Google Scholar 

  53. Nalewajski RF (2006) Mol Phys 104:255

    Article  CAS  Google Scholar 

  54. Nalewajski RF (2004) Ann Phys (Leipzig) 13:201

    Article  CAS  Google Scholar 

  55. Nalewajski RF (2009) Adv Quant Chem 56:217

    Article  CAS  Google Scholar 

  56. Nalewajski RF, Szczepanik D, Mrozek J (2011) Adv Quant Chem 61:1

    Article  CAS  Google Scholar 

  57. Nalewajski RF (2010) J Math Chem 47:692, 709, 808

    Article  CAS  Google Scholar 

  58. Nalewajski RF (2011) 49:592

    Google Scholar 

  59. Nalewajski RF (2011) J Math Chem 49:371, 546, 806

    Article  CAS  Google Scholar 

  60. Nalewajski RF, Gurdek P (2011) J Math Chem 49:1226

    Article  CAS  Google Scholar 

  61. Nalewajski RF (2012) Int J Quantum Chem 112:2355

    Article  CAS  Google Scholar 

  62. Nalewajski RF, Gurdek P (2011) Struct Chem (M. Witko issue) 23:1383

    Google Scholar 

  63. Nalewajski RF (2011) J Math Chem 49:2308

    Article  CAS  Google Scholar 

  64. vonWeizsäcker CF (1935) Z Phys 96:431

    Article  Google Scholar 

  65. Kohn W, Sham LJ (1965) Phys Rev 140A:1133

    Article  Google Scholar 

  66. Hohenberg P, Kohn W (1964) Phys Rev 136B:864

    Article  Google Scholar 

  67. Nalewajski RF, Åšwitka E (2002) Phys Chem Chem Phys 4:4952

    Article  CAS  Google Scholar 

  68. Capitani JF, Nalewajski RF, Parr RG (1982) J Chem Phys 76:568

    Article  CAS  Google Scholar 

  69. Cortona P (1991) Phys Rev B 44:8454

    Article  Google Scholar 

  70. Wesołowski T, Warshel A (1993) J Phys Chem 97:8050

    Article  Google Scholar 

  71. Wesołowski T (2004) J Am Chem Soc 126:11444

    Article  Google Scholar 

  72. Wesołowski T (2004) Chimia 58:311

    Article  Google Scholar 

  73. Gordon RG, Kim YS (1972) J Chem Phys 56:3122

    Article  CAS  Google Scholar 

  74. Feinberg MJ, Ruedenberg K, Mehler EL (1970) Adv Quant Chem 5:28

    Google Scholar 

  75. Goddard WA, Wilson CW (1972) Theoret Chim Acta (Berl) 26:195, 211

    Article  Google Scholar 

  76. Feinberg MJ, Ruedenberg K (1971) J Chem Phys 54:1495

    Article  CAS  Google Scholar 

  77. Feinberg MJ, Ruedenberg K (1971) J Chem Phys 55:5804

    Article  CAS  Google Scholar 

  78. Nalewajski RF (2009) Int J Quantum Chem 109:245

    Google Scholar 

  79. Dirac PAM (1958) The principles of quantum mechanics, 4th edn. Clarendon, Oxford

    Google Scholar 

  80. Wiberg KA (1968) Tetrahedron 24:1083

    Article  CAS  Google Scholar 

  81. Nalewajski RF, Köster AM, Jug K (1993) Theoret Chim Acta (Berl) 85:463

    Article  CAS  Google Scholar 

  82. Nalewajski RF, Mrozek J (1994) Int J Quantum Chem 51:187

    Article  CAS  Google Scholar 

  83. Nalewajski RF, Mrozek J, Mazur G (1996) Can J Chem 100:1121

    Article  Google Scholar 

  84. Nalewajski RF, Mrozek J, Michalak A (1997) Int J Quantum Chem 61:589

    Article  CAS  Google Scholar 

  85. Nalewajski RF (2004) Chem Phys Lett 386:265

    Article  CAS  Google Scholar 

  86. Gopinathan MS, Jug K (1983) Theor Chim Acta (Berl) 63:497

    CAS  Google Scholar 

  87. Nalewajski RF, Formosinho SJ, Varandas AJC, Mrozek J (1994) Int J Quantum Chem 52:1153

    Article  CAS  Google Scholar 

  88. Mrozek J, Nalewajski RF, Michalak A (1998) Polish J Chem 72:1779

    CAS  Google Scholar 

  89. Jug K, Gopinathan MS (1990) In: Maksić ZB (ed) Theoretical models of chemical bonding, vol II. Springer, Heidelberg, p 77

    Google Scholar 

  90. Mayer I (1983) Chem Phys Lett 97:270

    Article  CAS  Google Scholar 

  91. Nalewajski RF (2012) Int J. Quantum Chem (in press)

    Google Scholar 

  92. Esquivel RO, Flores-Gallegos N, Iuga C, Carrera E, Angulo JC, Antolín J (2009) Theor Chem Acc 124:445

    Article  CAS  Google Scholar 

  93. López-Rosa S (2010) Information-theoretic measures of atomic and molecular systems, PhD Thesis, University of Granada

    Google Scholar 

  94. López-Rosa S, Esquivel RO, Angulo JC, Antolín J, Dehesa JS, Flores-Gallegos N (2010) J Chem Theory Comput 6:145

    Article  Google Scholar 

  95. Luken WL, Beratan DN (1984) Theoret Chim Acta (Berl) 61:265

    Article  Google Scholar 

  96. Luken WL, Culberson JC (1984) Theoret Chim Acta (Berl) 66:279

    Article  CAS  Google Scholar 

  97. Putz MV (2005) Int J Quantum Chem 105:1

    Article  CAS  Google Scholar 

  98. Shaik S, Danovich D, Wu W, Hiberty PC (2009) Nat Chem 1:443

    Article  CAS  Google Scholar 

Download references

Author information

Authors and Affiliations

Authors

Corresponding author

Correspondence to Roman F. Nalewajski .

Editor information

Editors and Affiliations

Rights and permissions

Reprints and permissions

Copyright information

© 2012 Springer-Verlag Berlin Heidelberg

About this chapter

Cite this chapter

Nalewajski, R.F. (2012). Information Theory Insights into Molecular Electronic Structure and Reactivity. In: Putz, M., Mingos, D. (eds) Applications of Density Functional Theory to Chemical Reactivity. Structure and Bonding, vol 149. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-32753-7_2

Download citation

Publish with us

Policies and ethics