Finite temperature grand canonical ensemble study of the minimum electrophilicity principle

被引：28

作者：

Miranda-Quintana, Ramon Alain ^{[1
]}

Chattaraj, Pratim K. ^{[2
,3
]}

Ayers, Paul W. ^{[1
]}

机构：

[1] McMaster Univ, Dept Chem & Chem Biol, Hamilton, ON L8S 4M1, Canada

[2] Indian Inst Technol, Dept Chem, Kharagpur 721302, W Bengal, India

[3] Indian Inst Technol, Ctr Theoret Studies, Kharagpur 721302, W Bengal, India

来源：

JOURNAL OF CHEMICAL PHYSICS | 2017年 / 147卷 / 12期

基金：

加拿大自然科学与工程研究理事会;

关键词：

MAXIMUM HARDNESS PRINCIPLE; HARD/SOFT-ACID/BASE PRINCIPLE; DESCRIBING CHEMICAL-REACTIONS; FUKUI FUNCTION; POLARIZABILITY PRINCIPLES; VARIATIONAL-PRINCIPLES; REACTIVITY INDEXES; DENSITY; NUMBER; ELECTRONEGATIVITY;

D O I：

10.1063/1.4996443

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：

We analyze the minimum electrophilicity principle of conceptual density functional theory using the framework of the finite temperature grand canonical ensemble. We provide support for this principle, both for the cases of systems evolving from a non-equilibrium to an equilibrium state and for the change from one equilibrium state to another. In doing so, we clearly delineate the cases where this principle can, or cannot, be used. Published by AIP Publishing.

引用

页数：4

共 64 条

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Alain Miranda-Quintana, Ramon .

JOURNAL OF CHEMICAL PHYSICS, 2017, 146 (04)

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Alain Miranda-Quintana, Ramon ;

Ayers, Paul W. .

THEORETICAL CHEMISTRY ACCOUNTS, 2016, 135 (07)

[3] Electronegativity and redox reactions [J].

Alain Miranda-Quintana, Ramon ;

Martinez Gonzaleza, Marco ;

Ayers, Paul W. .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2016, 18 (32) :22235-22243

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Alain Miranda-Quintana, Ramon ;

Ayers, Paul W. .

JOURNAL OF CHEMICAL PHYSICS, 2016, 144 (24)

[5] Fractional electron number, temperature, and perturbations in chemical reactions [J].

Alain Miranda-Quintana, Ramon ;

Ayers, Paul W. .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2016, 18 (22) :15070-15080

[6]

[Anonymous], CONCEPTUAL DENSITY F

[7]

Ayers P. W., 2001, THESIS

[8] The dependence on and continuity of the energy and other molecular properties with respect to the number of electrons [J].

Ayers, Paul W. .

JOURNAL OF MATHEMATICAL CHEMISTRY, 2008, 43 (01) :285-303

[9] On the electronegativity nonlocality paradox [J].

Ayers, Paul W. .

THEORETICAL CHEMISTRY ACCOUNTS, 2007, 118 (02) :371-381

[10] The physical basis of the hard/soft acid/base principle [J].

Ayers, Paul W. .

FARADAY DISCUSSIONS, 2007, 135 :161-190

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