کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7806944 | 1501648 | 2018 | 25 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Investigations based on non-covalent interactions in 1-(4-chloromethylbenzoyl)-3-(4, 6-di-substituted pyrimidine-2-yl)thioureas: Synthesis, characterizations and quantum chemical calculations
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Two novel 1-(4-chloromethylbenzoyl)-3-(4, 6-di-substituted pyrimidine-2-yl)thiourea derivatives were synthesized and characterized using spectra and single crystal X-ray studies. The non-covalent interactions (NCI) of the two compounds were investigated by reduced density gradient (RDG) function and Hirshfeld surfaces. Wherein, the RDG function was discussed for understanding intramolecular interactions, and the Hirshfeld surfaces was used to investigate intermolecular interactions of pyrimidine thiourea derivatives. Moreover, the spectra and structural conformation analysis were completed, and the results showed that hydrogen bonds are the main influencing factor in molecules.420
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 1169, 5 October 2018, Pages 85-95
Journal: Journal of Molecular Structure - Volume 1169, 5 October 2018, Pages 85-95
نویسندگان
Yu Zhang, Jie Huang, Lei Qiao, Xing Zhang, Weili Cao, Zimei Ding, Xiaojing Hang, Baofu Qin, Jirong Song,