The nucleophilicity equalization principle and new algorithms for the evaluation of molecular nucleophilicity

KAYA S., KAYA C., Islam N.

COMPUTATIONAL AND THEORETICAL CHEMISTRY, cilt.1080, ss.72-78, 2016 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1080
  • Basım Tarihi: 2016
  • Doi Numarası: 10.1016/j.comptc.2016.02.006
  • Dergi Adı: COMPUTATIONAL AND THEORETICAL CHEMISTRY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.72-78
  • Anahtar Kelimeler: A new electronic structure principle, Nucleophilicity equalization, Hardness equalization, Electronegativity equalization, Electrophilicity equalization, DENSITY-FUNCTIONAL THEORY, ELECTRONEGATIVITY EQUALIZATION, ABSOLUTE ELECTRONEGATIVITY, CHEMICAL HARDNESS, CONCEPTUAL DFT, ELECTROPHILICITY INDEX, ATOMIC CHARGES, SOFT ACIDS, REACTIVITY, PERSPECTIVE
  • Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

In this work, we have attempted to explore whether the nucleophilicity equalization principle can be conceived analogous to the well-established electronegativity, hardness, and electrophilicity equalization principle. Based on our new definitions of hardness and electronegativity and relying upon the geometric mean principle we proposed a new electronic structure principle, namely the nucleophilicity equalization principle. This approach provides a unified and useful procedure to calculate the nucleophilicity of molecules and groups assuming that nucleophilicity equalization principle is operative and justifiably valid. The results shown here indicate a close resemblance between theory and experiment. (C) 2016 Elsevier B.V. All rights reserved.