Parr's index to describe both electrophilicity and nucleophilicity

被引：44
|
作者：
Kiyooka, Syun-ichi [1 ]
Kaneno, Daisuke [1 ]
Fujiyama, Ryoji [1 ]
机构：
[1] Kochi Univ, Dept Mat Sci, Fac Sci, Kochi 7808520, Japan
来源：
TETRAHEDRON LETTERS | 2013年 / 54卷 / 04期
关键词：
Parr's omega index; Single reactivity scale; Electrophilicity; Nucleophilicity; HOMO and LUMO; ELECTRONIC THEORY; ORBITAL THEORY; REACTIVITY; HARDNESS;
D O I：
10.1016/j.tetlet.2012.11.039
中图分类号：
O62 [有机化学];
学科分类号：
070303 ; 081704 ;
摘要：
We have disclosed a new aspect of Parr's omega value (omega = mu(2)/2 eta), which was originally proposed as an electrophilicity index, and reformed the omega value as a useful single scale from electrophilicity to nucleophilicity by introducing the corresponding epsilon values (epsilon = mu eta). The plot of the to values against the 8 values (omega-epsilon correlation) presented a fine parabola for 65 chemical species: the order of the electrophilicity is seen at negative epsilon values and the order of nucleophilicity is seen at positive a values. (C) 2012 Elsevier Ltd. All rights reserved.
引用
收藏
页码：339 / 342
页数：4
相关论文
共 50 条
  • [1] 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
  • [2] On the intrinsic reactivity index for electrophilicity/nucleophilicity responses
    Chamorro, Eduardo
    Melin, Junia
    JOURNAL OF MOLECULAR MODELING, 2015, 21 (03) : 1 - 3
  • [3] On the intrinsic reactivity index for electrophilicity/nucleophilicity responses
    Eduardo Chamorro
    Junia Melin
    Journal of Molecular Modeling, 2015, 21
  • [4] Intrinsic reactivity index as a single scale directed toward both electrophilicity and nucleophilicity using frontier molecular orbitals
    Kiyooka, Syun-ichi
    Kaneno, Daisuke
    Fujiyama, Ryoji
    TETRAHEDRON, 2013, 69 (21) : 4247 - 4258
  • [5] Electrophilicity and Nucleophilicity of Boryl Radicals
    Wu, Chao
    Hou, Xiufang
    Zheng, Yuheng
    Li, Pengfei
    Lu, Dongmei
    JOURNAL OF ORGANIC CHEMISTRY, 2017, 82 (06): : 2898 - 2905
  • [6] Understanding local electrophilicity/nucleophilicity activation through a single reactivity difference index
    Chattaraj, Pratim K.
    Duley, Soma
    Domingo, Luis R.
    ORGANIC & BIOMOLECULAR CHEMISTRY, 2012, 10 (14) : 2855 - 2861
  • [7] Electrophilicity and nucleophilicity of commonly used aldehydes
    Pratihar, Sanjay
    ORGANIC & BIOMOLECULAR CHEMISTRY, 2014, 12 (30) : 5781 - 5788
  • [8] BASICITY NUCLEOPHILICITY ELECTROPHILICITY IN THE PROTONATION OF AROMATICS
    FARCASIU, D
    ADVANCES IN CHEMISTRY SERIES, 1987, (215): : 285 - 297
  • [9] Intrinsic Relative Scales of Electrophilicity and Nucleophilicity
    Chamorro, Eduardo
    Duque-Norena, Mario
    Notario, Rafael
    Perez, Patricia
    JOURNAL OF PHYSICAL CHEMISTRY A, 2013, 117 (12): : 2636 - 2643
  • [10] Absolute electronegativity and hardness: An analogy with classical electrostatics suggests an interpretation of the Parr 'electrophilicity index' as a 'global energy index' leading to the 'minimum electrophilicity principle'
    Chaquin, Patrick
    CHEMICAL PHYSICS LETTERS, 2008, 458 (1-3) : 231 - 234
12345