Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/30835
Title: Hydrogen-bonding interactions in hard segments of shape memory polyurethane : Toluene diisocyanates and 1,6-hexamethylene diisocyanate. A theoretical and comparative study
Authors: Zhang, C
Hu, J 
Li, X 
Wu, Y
Han, J
Issue Date: 2014
Publisher: American Chemical Society
Source: Journal of physical chemistry A, 2014, v. 118, no. 51, p. 12241-12255 How to cite?
Journal: Journal of Physical Chemistry A 
Abstract: In this study, the hydrogen-bonding interactions of three widely used diisocyanate-based hard-segment (HS) models in polyurethane, 2,4-toluenediisocyanate-methanol (2,4-TDI-MeOH), 2,6-toluenediisocyanate-methanol (2,6-TDIMeOH), and 1,6-hexamethylenediisocyanate-methanol (HDI-MeOH), were investigated theoretically by density functional theory (DFT). The B3LYP/6-31G ? method was used to calculate the equilibrium structures, Mulliken charges, hydrogen-bonding energies, and infrared (IR) spectra, in good agreement with previous experimental data. The HS models with benzene ring have much longer hydrogen bonds (HB), due to steric hindrance of benzene ring, whereas the aliphatic model forms much shorter hydrogen bonds. Different positions of the methyl group on the benzene ring for 2,4-TDI-MeOH and 2,6-TDI-MeOH result in different types of hydrogen bonds with various strengths. The style of hydrogen bonding for HDI-MeOH is more flexible due to simple aliphatic chemical structure without the benzene ring. The charge transfer on atoms N, H, and O involved in hydrogen bonding occurs with the forming of a hydrogen bond. The hydrogen bonding of 2,4-TDI-MeOH is much stronger than the others, and 2,6-TDI-MeOH froms the weakest hydrogen bonds. This study can supply guidance for the selection of a hard segment in the design of polyurethane and in-depth understanding of the hydrogen-bonding mechanism in the hard segments of polyurethane.
URI: http://hdl.handle.net/10397/30835
ISSN: 1089-5639
DOI: 10.1021/jp508817v
Appears in Collections:Journal/Magazine Article

Access
View full-text via PolyU eLinks SFX Query
Show full item record

SCOPUSTM   
Citations

4
Last Week
0
Last month
0
Citations as of Dec 3, 2017

WEB OF SCIENCETM
Citations

5
Last Week
0
Last month
0
Citations as of Dec 8, 2017

Page view(s)

71
Last Week
1
Last month
Checked on Dec 10, 2017

Google ScholarTM

Check

Altmetric



Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.