Theoretical determination of the favorable mechanism of the reaction between AlX and HX (X = Br, Cl, and F)

被引：1

作者：

Cherkaoui, Mustapha ^{[1
]}

Boutalib, Abderrahim ^{[1
]}

机构：

[1] Cadi Ayyad Univ, Fac Sci, Dept Chem, Marrakech, Morocco

来源：

CENTRAL EUROPEAN JOURNAL OF CHEMISTRY | 2009年 / 7卷 / 03期

关键词：

Density functional theory (DFT); Trihalides; Aluminum; Mechanism; CHEMICAL-VAPOR-DEPOSITION; GAS-PHASE; ALCL3-NH3; MIXTURES; G2(MP2); HALIDES; FILMS;

D O I：

10.2478/s11532-009-0026-y

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The reaction mechanism between AlX and HX (X = Br, Cl, and F) have been characterized in detail using DFT as well as the ab initio method. The reaction yielding AlX3 and molecular hydrogen was calculated to be highly exothermic. The present calculations also show that the possible routes to the trihalides species start more favorable with the primary insertion product AlX(HX)(2) than with the biadduct AlX(HX)(2) one.

引用

页码：328 / 336

页数：9

共 50 条

[1] NONADIABATIC MECHANISM OF REACTIONS O+HX-]OH+X (X=F, CL, BR, J)
NIKITIN, EE
KONDRATE.VN
DOKLADY AKADEMII NAUK SSSR, 1973, 212 (01): : 149 - 152
[2] A Theoretical investigation of furan-AlX3, pyrrole-AlX3 and thiophene-AlX3 (X = H, F, Cl, Br) interactions
Cherkaoui, Mustapha
Boutalib, Abderrahim
ORBITAL-THE ELECTRONIC JOURNAL OF CHEMISTRY, 2012, 4 (04): : 235 - 244
[3] STUDIES ON THE SUBSTITUTION AND TEMPERATURE EFFECTS IN THE INSERTION REACTION'S OF SINGLET STATE ALUMINIUM MONOHALIDES (1AlX) WITH HYDROGEN HALIDES (HX) (X = F, Cl, Br)
Yin, Ping
Xu, Yanbin
Zhang, Jiang
Xu, Qiang
Jiang, Wei
Chen, Lei
Bao, Chongrong
PROGRESS IN REACTION KINETICS AND MECHANISM, 2009, 34 (01) : 43 - 53
[4] Theoretical investigations of the gas-phase dimers (CH4, HX), X = F, Cl, Br
Chandra, AK
Nguyen, MT
JOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (34): : 6865 - 6870
[5] Improving the first hyperpolarizability of anthracene through interaction with HX molecules (X=F, Cl, Br): A theoretical study
Abdolmaleki, Ahmad
Dadsetani, Mehrdad
Zabardasti, Abedin
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2018, 196 : 353 - 365
[6] Topological studies of electron density on the hydrogen bonds between pyrrole and HX (X=F, cl and br)
Hai-Yan, Wang
Ling-Peng, Meng
Yan-Li, Zeng
Shi-Jun, Zheng
ACTA CHIMICA SINICA, 2007, 65 (15) : 1407 - 1414
[7] A density functional theory study of the dimers of HX (X = F, Cl, and Br)
Rankin, KN
Boyd, RJ
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2001, 22 (13) : 1590 - 1597
[8] HX(X=F,Cl,Br)酸性强度的理论计算
蔡军
薛卫东
原子与分子物理学报, 2004, (S1) : 184 - 186
[9] Isotope effects in ethylene-HX complexes (X = F, Cl or Br)
McDowell, SAC
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2004, 668 : 41 - 45
[10] Quantum chemical topological analysis of hydrogen bonding in HX ... HX and CH3X ... HX dimers (X= Br, Cl, F)
Cormanich, Rodrigo A.
Santiago, Regis T.
La Porta, Felipe A.
Freitas, Matheus P.
Rittner, Roberto
da Cunha, Elaine F. F.
Andres, Juan
Longo, Elson
Ramalho, Teodorico C.
MOLECULAR SIMULATION, 2015, 41 (07) : 600 - 609

← 1 2 3 4 5 →