Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/23863
Title: Theoretical study of hydrogen bonding interactions on MDI-based polyurethane
Authors: Zhang, C
Hu, J 
Chen, S
Ji, F
Keywords: 4,4'-diphenylmethane diisocyanate
Density functional theory
Hydrogen bonding
Interaction
Issue Date: 2010
Publisher: Springer
Source: Journal of molecular modeling, 2010, v. 16, no. 8, p. 1391-1399 How to cite?
Journal: Journal of Molecular Modeling 
Abstract: Hydrogen bonding among hard-hard segments and hard-soft segments in 4,4'-diphenylmethane diisocyanate (MDI)-based polyurethane was investigated theoretically by density functional theory (DFT). Both B3LYP/6-31G*and B3PW91/6-31G*methods gave good structures, reasonable Mulliken charges, binding energies, dipole moments, and good infrared (IR) spectra trends in predicting hydrogen bonding. Bond distances R(N-H⋯O), which were in the range of 3.005-3.028 Å for the carbonyl bonded hydrogen-bond, and 3.074-3.075 Å for the ester bonded hydrogen-bond, are in reasonable agreement with experimental values. Most of the carbonyl oxygen in polyurethane exists in a hydrogen-bonded form. Complex (c), with two carbonyl hydrogen bonds, features the largest dipole moment, while complex (d) with two ester hydrogen bonds, possesses the smallest dipole moment, i.e., lower than that of the isolated monomer, which may be due to the symmetry of the two monomers. These results confirm that the DFT method is a good tool with which to study weak interactions, and indicate that hydrogen bonds are indeed formed between carbonyl and N-H, or ester and N-H, with the former being stronger.
URI: http://hdl.handle.net/10397/23863
DOI: 10.1007/s00894-010-0645-4
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