Electrophilicity index

被引:938
|
作者
Chattaraj, Pratim Kumar [1 ]
Sarkar, Utpal [1 ]
Roy, Debesh Ranjan [1 ]
机构
[1] Indian Inst Technol, Dept Chem, Kharagpur 721302, W Bengal, India
关键词
D O I
10.1021/cr040109f
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The electrophiliciy index proposed by Parr, Szentpaly, and Liu provides insight into almost every arena of chemistry and encompases information about the structure, properties, stability, reactivity, interactions, bonding, toxicity, and dynamics of many electron systems in ground and excited electronic states. The whole gamut of the conceptual density functional theory lends support toward the electrophilicity index and helps it realize its full potential. As is the case for most of the conceptual DFT-based reactivity/selectivity descriptors, the global and local electrophilicities possess strong interpretive power.
引用
收藏
页码:2065 / 2091
页数:27
相关论文
共 50 条
  • [1] Electrophilicity index
    Parr, RG
    Von Szentpály, L
    Liu, SB
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1999, 121 (09) : 1922 - 1924
  • [2] Electrophilicity index revisited
    Pal, Ranita
    Chattaraj, Pratim Kumar
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2023, 44 (03) : 278 - 297
  • [3] Electrophilicity and nucleophilicity index for radicals
    De Vleeschouwer, Freija
    Van Speybroeck, Veronique
    Waroquier, Michel
    Geerlings, Paul
    De Proft, Frank
    ORGANIC LETTERS, 2007, 9 (14) : 2721 - 2724
  • [4] Update 1 of: Electrophilicity Index
    Chattaraj, Pratim Kumar
    Roy, Debesh Ranjan
    CHEMICAL REVIEWS, 2007, 107 (09) : PR46 - PR74
  • [5] An Experimental Radical Electrophilicity Index
    Santschi, Nico
    Nauser, Thomas
    CHEMPHYSCHEM, 2017, 18 (21) : 2973 - 2976
  • [6] Update 2 of: Electrophilicity Index
    Chattaraj, Pratim Kumar
    Giri, Santanab
    Duley, Soma
    CHEMICAL REVIEWS, 2011, 111 (02) : PR43 - PR75
  • [7] A Local Extension of the Electrophilicity Index Concept
    Cedillo, Andres
    Contreras, Renato
    JOURNAL OF THE MEXICAN CHEMICAL SOCIETY, 2012, 56 (03) : 257 - 260
  • [8] A fundamental approach to compute atomic electrophilicity index
    Hiteshi Tandon
    Tanmoy Chakraborty
    Vandana Suhag
    Journal of Mathematical Chemistry, 2020, 58 : 2188 - 2196
  • [9] On the intrinsic reactivity index for electrophilicity/nucleophilicity responses
    Chamorro, Eduardo
    Melin, Junia
    JOURNAL OF MOLECULAR MODELING, 2015, 21 (03) : 1 - 3
  • [10] Variation of the electrophilicity index along the reaction path
    Chamorro, E
    Chattaraj, PK
    Fuentealba, P
    JOURNAL OF PHYSICAL CHEMISTRY A, 2003, 107 (36): : 7068 - 7072