期刊
JOURNAL OF MOLECULAR LIQUIDS
卷 198, 期 -, 页码 114-121出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.molliq.2014.06.015
关键词
Spectroscopy; Charge transfer; Thermodynamic parameters; Molecular modeling
2-Amino-5,6-dimethyl-1,2,4-triazine (ADMT) reacts instantaneously with 2,3-dichloro-5,6-dicyano-p-benzoquinone (DDQ) in acetonitrile (AN) forming reddish brown charge transfer complex. Absorption spectra of the complex produced multi-charge transfer bands at 460,560 and 589 nm, respectively. The molecular composition of the formed complex was studied by applying continuous variation and spectrophotometric titration methods where 1:1 charge transfer complex (ADMT: DDQ) is produced. Benesi-Hildebrand equation has been applied to calculate the formation constant K-CT and molecular extinction coefficient: they reached high values asserting high stability of the formed CT complex. Enthalpy and entropy of CT complex formation (-Delta H-o and -Delta S-o) have been estimated utilizing Van't Hoff equation where -Delta H-o recorded high value confirming strong bonding between donor and acceptor. Moreover, molecular modeling of the formed complex has been carried out using GAMESS interface computations. These computations included measuring bond lengths, bong angles, distance of close contacts as well as potential energy maps. (C) 2014 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据