Synthesis, structure characterizations, and theoretical studies of novel tricyclic multiple(urea) molecules

Junlin Zhang; Yingzhe Liu; Fuqiang Bi; Jing Zhou; Bozhou Wang

doi:10.1016/j.molstruc.2017.03.092

Synthesis, structure characterizations, and theoretical studies of novel tricyclic multiple(urea) molecules

Junlin Zhang, Yingzhe Liu, Fuqiang Bi, Jing Zhou, Bozhou Wang^*

^*此作品的通讯作者

Xi'an Modern Chemistry Research Institute

科研成果: 期刊稿件 › 文章 › 同行评审

5 引用（Scopus）

摘要

Three novel Bn-protected tricyclic multiple(urea) molecules were synthesized and characterized by ¹H NMR, ¹³C NMR, FT-IR and elementary analysis. Structures of the Bn-protected tricyclic tris(urea) and bis(urea) molecules were further characterized by X-ray single-crystal diffraction analysis, indicating the urea carbonyl group has great influence on the molecular conformation and chemical reactivity. The electrostatic potentials on isosurfaces of electron density of the crystal structures obtained were studied by B3LYP/6-311G(d,p) method and Hirshfeld surface analysis were carried out to identify and quantify the interaction nature and proportion in crystals.

源语言	英语
页（从-至）	268-275
页数	8
期刊	Journal of Molecular Structure
卷	1141
DOI	https://doi.org/10.1016/j.molstruc.2017.03.092
出版状态	已出版 - 5 8月 2017
已对外发布	是

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title = "Synthesis, structure characterizations, and theoretical studies of novel tricyclic multiple(urea) molecules",

abstract = "Three novel Bn-protected tricyclic multiple(urea) molecules were synthesized and characterized by 1H NMR, 13C NMR, FT-IR and elementary analysis. Structures of the Bn-protected tricyclic tris(urea) and bis(urea) molecules were further characterized by X-ray single-crystal diffraction analysis, indicating the urea carbonyl group has great influence on the molecular conformation and chemical reactivity. The electrostatic potentials on isosurfaces of electron density of the crystal structures obtained were studied by B3LYP/6-311G(d,p) method and Hirshfeld surface analysis were carried out to identify and quantify the interaction nature and proportion in crystals.",

keywords = "Bn-protected, Crystal structure, DIBAL-H, Selective reduction, Tricyclic multiple(urea)",

author = "Junlin Zhang and Yingzhe Liu and Fuqiang Bi and Jing Zhou and Bozhou Wang",

note = "Publisher Copyright: {\textcopyright} 2017",

year = "2017",

month = aug,

day = "5",

doi = "10.1016/j.molstruc.2017.03.092",

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T1 - Synthesis, structure characterizations, and theoretical studies of novel tricyclic multiple(urea) molecules

AU - Zhang, Junlin

AU - Liu, Yingzhe

AU - Bi, Fuqiang

AU - Zhou, Jing

AU - Wang, Bozhou

PY - 2017/8/5

Y1 - 2017/8/5

N2 - Three novel Bn-protected tricyclic multiple(urea) molecules were synthesized and characterized by 1H NMR, 13C NMR, FT-IR and elementary analysis. Structures of the Bn-protected tricyclic tris(urea) and bis(urea) molecules were further characterized by X-ray single-crystal diffraction analysis, indicating the urea carbonyl group has great influence on the molecular conformation and chemical reactivity. The electrostatic potentials on isosurfaces of electron density of the crystal structures obtained were studied by B3LYP/6-311G(d,p) method and Hirshfeld surface analysis were carried out to identify and quantify the interaction nature and proportion in crystals.

AB - Three novel Bn-protected tricyclic multiple(urea) molecules were synthesized and characterized by 1H NMR, 13C NMR, FT-IR and elementary analysis. Structures of the Bn-protected tricyclic tris(urea) and bis(urea) molecules were further characterized by X-ray single-crystal diffraction analysis, indicating the urea carbonyl group has great influence on the molecular conformation and chemical reactivity. The electrostatic potentials on isosurfaces of electron density of the crystal structures obtained were studied by B3LYP/6-311G(d,p) method and Hirshfeld surface analysis were carried out to identify and quantify the interaction nature and proportion in crystals.

KW - Bn-protected

KW - Crystal structure

KW - DIBAL-H

KW - Selective reduction

KW - Tricyclic multiple(urea)

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U2 - 10.1016/j.molstruc.2017.03.092

DO - 10.1016/j.molstruc.2017.03.092

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SN - 0022-2860

VL - 1141

SP - 268

EP - 275

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

ER -

Synthesis, structure characterizations, and theoretical studies of novel tricyclic multiple(urea) molecules

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