Philicity: A unified treatment of chemical reactivity and selectivity

被引:649
|
作者
Chattaraj, PK [1 ]
Maiti, B [1 ]
Sarkar, U [1 ]
机构
[1] Indian Inst Technol, Dept Chem, Kharagpur 721302, W Bengal, India
来源
JOURNAL OF PHYSICAL CHEMISTRY A | 2003年 / 107卷 / 25期
关键词
D O I
10.1021/jp034707u
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
A generalized concept of philicity is introduced through a resolution of identity, encompassing electrophilic, nucleophilic, and radial reactions. Locally, a particular molecular site may be more prone to electrophilic attack or another may be more prone to nucleophilic attack, but the overall philicity of the whole molecule remains conserved. Local philicity is by far the most powerful concept of reactivity and selectivity when compared to the global electrophilicity index, Fukui function, local softness, or global softness because it contains information about almost all of the known global and local descriptors of chemical reactivity and selectivity.
引用
收藏
页码:4973 / 4975
页数:3
相关论文
共 50 条
  • [1] Carbenic philicity and the 'intrinsic reactivity index'
    Moss, Robert A.
    Krogh-Jespersen, Karsten
    TETRAHEDRON LETTERS, 2013, 54 (32) : 4303 - 4305
  • [2] A possible way to quantify the philicity using molecular quantum similarity and chemical reactivity indices
    Alejandro Morales-Bayuelo
    Journal of Mathematical Chemistry, 2023, 61 : 1665 - 1671
  • [3] Multiphilic descriptor for chemical reactivity and selectivity
    Padmanabhan, J.
    Parthasarathi, R.
    Elango, M.
    Subramanian, V.
    Krishnamoorthy, B. S.
    Gutierrez-Oliva, S.
    Toro-Labbe, A.
    Roy, D. R.
    Chattaraj, P. K.
    JOURNAL OF PHYSICAL CHEMISTRY A, 2007, 111 (37): : 9130 - 9138
  • [4] A possible way to quantify the philicity using molecular quantum similarity and chemical reactivity indices
    Morales-Bayuelo, Alejandro
    JOURNAL OF MATHEMATICAL CHEMISTRY, 2023, 61 (08) : 1665 - 1671
  • [5] Intermolecular reactivity through the generalized philicity concept
    Parthasarathi, R
    Padmanabhan, J
    Elango, M
    Subramanian, V
    Chattaraj, PK
    CHEMICAL PHYSICS LETTERS, 2004, 394 (4-6) : 225 - 230
  • [6] Philicity scales using molecular quantum similarity and chemical reactivity indices within density functional theory
    Morales-Bayuelo, Alejandro
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2023, 123 (21)
  • [7] PERTURBATION TREATMENT OF CHEMICAL REACTIVITY
    HUDSON, RF
    ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, 1973, 12 (01): : 36 - 56
  • [8] Optimising a vortex fluidic device for controlling chemical reactivity and selectivity
    Lyzu Yasmin
    Xianjue Chen
    Keith A. Stubbs
    Colin L. Raston
    Scientific Reports, 3
  • [9] Substituent effect in the chemical reactivity and selectivity of substituted cobalt phthalocyanines
    Cárdenas-Jirón, GI
    JOURNAL OF PHYSICAL CHEMISTRY A, 2002, 106 (13): : 3202 - 3206
  • [10] Optimising a vortex fluidic device for controlling chemical reactivity and selectivity
    Yasmin, Lyzu
    Chen, Xianjue
    Stubbs, Keith A.
    Raston, Colin L.
    SCIENTIFIC REPORTS, 2013, 3