Journal of Molecular Structure p. 244 - 261 (2019)
Update date:2022-08-10
Topics:
Diab, Hadeer M.
Hassan, Walid M.I.
Abdelhamid, Ismail A.
Elwahy, Ahmed H.M.
The synthetic utility of 3-thioxo-1,2,4-triazin-5-ones 1 and 4-amino-3-mercapto-1,2,4-triazin-5(4H)-ones 2 as building blocks for novel bis- and poly(1,2,4-triazines) via alkylation with the corresponding bis- and poly(halo) compounds was investigated. Prediction of the site of alkylation has been confirmed using spectroscopic data. Theoretical calculation using hybrid density functional method wb97xd and 6-311++g(d,p) as basis set was implemented to investigate the reaction products energetics parameters. The atomic charges were calculated and discussed in details using three different methods. The transition state search were implemented to estimate the Gibbs free activation energy barrier of the reaction to emphasis the experimental results.
View MoreTianjin Crest Pharmaceutical R&D Co., Ltd. (Tianjin Yao Technology Development Co., Ltd.)
Contact:+86-22-66211386
Address:Building B5-405, No, 80 4th Avenue, TEDA, Tianjin, China P.R. 300457
website:http://www.sagechem.com
Contact:+86-571-86818502
Address:Room C1301, New Youth Plaza, 8 Jia Shan Road, Hangzhou, China
SHANDONG CREDAGRI CHEMICAL CO., LTD.
Contact:+86-531-88872050
Address:ROOM 601A, BUILDING 2, SHUNTAI SQUARE, NO. 2000 SHUNHUA ROAD, HI-TECH DEVELOPMENT ZONE, JINAN, CHINA.
Huangshan Violet Biological Technology Co., Ltd
Contact:+86-559-2335676
Address:16-201 JinShanYuan,JiangNan New City,TunXi District,HuangShan City,AnHui Province,China
ZIBO ZEYUAN IMPORT & EXPORT CO.,LTD
Contact:+86-533-6723789
Address:Zhangdian District Youth League West Blue Diamond International 408 121
Doi:10.1080/09168451.2014.925775
(2014)Doi:10.1111/1468-0262.00129
()Doi:10.1248/cpb.41.1387
(1993)Doi:10.1002/mrc.931
(2001)Doi:10.1016/S0022-1139(99)00122-0
(1999)Doi:10.1016/j.electacta.2020.135998
(2020)