A DFT study on the electron affinity of tetrachloro-p-benzoquinone: Toward to understanding its electron-accepting ability in solution

被引：7

作者：

Li, Ping ^{[1
,2
]}

Wang, Wei-hua ^{[2
]}

Sun, Hai-tao ^{[2
]}

Bi, Si-wei ^{[2
]}

机构：

[1] Shandong Univ, Sch Environm Sci & Engn, Jinan 250100, Peoples R China

[2] Qufu Normal Univ, Key Lab Life Organ Anal, Sch Chem & Chem Engn, Qufu 273165, Peoples R China

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2013年 / 1006卷

基金：

中国博士后科学基金;

关键词：

Electron affinity; Tetrachloro-p-benzoquinone; Density functional theory (DFT); METAL-INDEPENDENT DECOMPOSITION; REDUCTIVE DECHLORINATION; CALCULATED STRUCTURES; HYDROGEN-PEROXIDE; RADICAL-ANIONS; DENSITY; CHLORANIL; MECHANISM; QUINONES; SOLVATION;

D O I：

10.1016/j.comptc.2012.11.022

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：

Electron affinity (EA) of tetrachloro-p-benzoquinone (TCBQ) has been calculated theoretically without and with water molecules in combination with the polarizable continuum model. It was found that bulk solution and explicit water molecules have an insignificant effect on the geometry of TCBQ. On the other hand, the opposite phenomena are true for the geometry upon capturing an electron. Correspondingly, the vertical and adiabatic EAs of TCBQ have been increased by about 0.2-1.7 eV. Moreover, all the EAs and vertical detachment energies are positive and they increase along with the increasing of the dielectric constant of the bulk solvent, confirming that TCBQ is a good electron acceptor in various environmental media. (C) 2012 Elsevier B.V. All rights reserved.

引用

页码：127 / 132

页数：6

共 54 条

[1] Theoretical study of reaction pathways of dibenzofuran and dibenzo-p-dioxin under reducing conditions [J].

Altarawneh, Mohammednoor ;

Dlugogorski, Bogdan Z. ;

Kennedy, Eric M. ;

Mackie, John C. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2007, 111 (30) :7133-7140

[2] The chemical nature of hydrogen bonding in proteins via NMR:: J-couplings, chemical shifts, and AIM theory [J].

Arnold, WD ;

Oldfield, E .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2000, 122 (51) :12835-12841

[3] Electron affinities and reductive dechlorination of toxic polychlorinated dibenzofurans: A density functional theory study [J].

Arulmozhiraja, S ;

Morita, M .

JOURNAL OF PHYSICAL CHEMISTRY A, 2004, 108 (16) :3499-3508

[4] ATOMS IN MOLECULES [J].

BADER, RFW .

ACCOUNTS OF CHEMICAL RESEARCH, 1985, 18 (01) :9-15

[5] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[6] Calculation of electron affinities of polycyclic aromatic hydrocarbons and solvation energies of their radical anion [J].

Betowski, Leon D. ;

Enlow, Mark ;

Riddick, Lee ;

Aue, Donald H. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2006, 110 (47) :12927-12946

[7] Electron affinities of substituted p-benzoquinones from hybrid Hartree-Fock/Density-Functional calculations [J].

Boesch, SE ;

Grafton, AK ;

Wheeler, RA .

JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (24) :10083-10087

[8] PI-DONOR SUBSTITUENT EFFECTS ON CALCULATED STRUCTURES AND VIBRATIONAL FREQUENCIES OF P-BENZOQUINONE, P-FLUORANIL, AND P-CHLORANIL [J].

BOESCH, SE ;

WHEELER, RA .

JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (20) :8125-8134

[9] pi-donor substituent effects on calculated structures, spin properties, and vibrations of radical anions of p-chloranil, p-fluoranil, and p-benzoquinone [J].

Boesch, SE ;

Wheeler, RA .

JOURNAL OF PHYSICAL CHEMISTRY A, 1997, 101 (44) :8351-8359

[10] Role of quinones in toxicology [J].

Bolton, JL ;

Trush, MA ;

Penning, TM ;

Dryhurst, G ;

Monks, TJ .

CHEMICAL RESEARCH IN TOXICOLOGY, 2000, 13 (03) :135-160

← 1 2 3 4 5 6 →