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^*

^*Corresponding author for this work

Xi'an Modern Chemistry Research Institute

Research output: Contribution to journal › Article › peer-review

5 Citations (Scopus)

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.

Original language	English
Pages (from-to)	268-275
Number of pages	8
Journal	Journal of Molecular Structure
Volume	1141
DOIs	https://doi.org/10.1016/j.molstruc.2017.03.092
Publication status	Published - 5 Aug 2017
Externally published	Yes

Keywords

Bn-protected
Crystal structure
DIBAL-H
Selective reduction
Tricyclic multiple(urea)

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10.1016/j.molstruc.2017.03.092

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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",

language = "English",

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journal = "Journal of Molecular Structure",

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TY - JOUR

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

M3 - Article

AN - SCOPUS:85016641178

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

Abstract

Keywords

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