Theoretical study of thermochemical and structural parameters of chlorinated isomers of aniline

被引：14

作者：

Altarawneh, Ibrahem ^{[1
,2
]}

Altarawneh, Khaled ^{[3
]}

Al-Muhtaseb, Ala'a H. ^{[4
]}

Alrawadieh, Saleh ^{[1
]}

Altarawneh, Mohammednoor ^{[1
]}

机构：

[1] Al Hussein Bin Talal Univ, Dept Chem Engn, Maan, Jordan

[2] Al Balqa Appl Univ, Dept Met Engn, Al Salt 19117, Jordan

[3] Philadelphia Univ, Fac Engn, Dept Civil Engn, Amman, Jordan

[4] Sultan Qaboos Univ, Fac Engn, Petr & Chem Engn Dept, Muscat, Oman

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2012年 / 985卷

关键词：

Chlorinated anilines; DFT; Inversion; Solvation energies; MOLECULES; TOXICITY; FUNGI;

D O I：

10.1016/j.comptc.2012.01.032

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：

Thermochemical parameters, in terms of standard enthalpies of formation, standard entropies and Gibbs free energies of formation and heat capacities are calculated herein for all chlorinated isomers of aniline. Calculated values of standard enthalpies of formation are in agreement with the available experimental values. Calculated values of solvation energies indicate that the interaction of chlorinated aniline with water molecules decreases with the degree of chlorination. Trends in angles and barriers of inversion indicate that the pyramidalisation in chlorinated aniline decreases with the degree of chlorination. The most stable isomer in each homologue group is highlighted. Interaction of ortho chlorine atoms with the electron donating group of amine affords ortho-substituted isomers slight stability over other isomers. (C) 2012 Elsevier B.V. All rights reserved.

引用

页码：30 / 35

页数：6

共 34 条

[1] Embryonic development assay with Daphnia magna:: application to toxicity of aniline derivatives [J].

Abe, T ;

Saito, H ;

Niikura, Y ;

Shigeoka, T ;

Nakano, Y .

CHEMOSPHERE, 2001, 45 (4-5) :487-495

[2]

Afeefy HY, 2005, NIST CHEM WEBBOOK NI, P20899

[3] Kinetics and thermodynamic study of aniline adsorption by multi-walled carbon nanotubes from aqueous solution [J].

Al-Johani, Hind ;

Salam, Mohamed Abdel .

JOURNAL OF COLLOID AND INTERFACE SCIENCE, 2011, 360 (02) :760-767

[4] Theoretical study on thermochemical parameters of chlorinated isomers of acetophenone [J].

Al-Muhtaseb, Ala'a H. ;

Altarawneh, Mohammednoor .

COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2011, 966 (1-3) :38-43

[5] Theoretical Study on the Thermodynamic Properties and Self-Decomposition of Methylbenzenediol Isomers [J].

Altarawneh, Mohammednoor ;

Al-Muhtaseb, Ala'a H. ;

Dlugogorski, Bogdan Z. ;

Kennedy, Eric M. ;

Mackie, John C. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2010, 114 (43) :11751-11760

[6] Thermochemical Properties and Decomposition Pathways of Three Isomeric Semiquinone Radicals [J].

Altarawneh, Mohammednoor ;

Dlugogorski, Bogdan Z. ;

Kennedy, Eric M. ;

Mackie, John C. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2010, 114 (02) :1098-1108

[7]

[Anonymous], COMP CHEM COMP BENCH

[8] Multiple-well, multiple-path unimolecular reaction systems. I. MultiWell computer program suite [J].

Barker, JR .

INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 2001, 33 (04) :232-245

[9] Theoretical study on the reaction of hydrogen atoms with aniline [J].

Batiha, Marwan ;

Altarawneh, Mohammednoor ;

Alsofi, Abdullah ;

Al-Harahsheh, Mohammad ;

Altarawneh, Ibrahem ;

Alrawadieh, Saleh .

THEORETICAL CHEMISTRY ACCOUNTS, 2011, 129 (06) :823-832

[10] Density-functional thermochemistry .4. A new dynamical correlation functional and implications for exact-exchange mixing [J].

Becke, AD .

JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (03) :1040-1046

← 1 2 3 4 →