Theoretical study of hydrogen bonding interactions on MDI-based polyurethane

Cuili Zhang, Jinlian Hu, Shaojun Chen, Fenglong Ji

Research output: Journal article publicationJournal articleAcademic researchpeer-review

74 Citations (Scopus)


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. [Figure not available: see fulltext.]
Original languageEnglish
Pages (from-to)1391-1399
Number of pages9
JournalJournal of Molecular Modeling
Issue number8
Publication statusPublished - 1 Aug 2010


  • 4,4'-diphenylmethane diisocyanate
  • Density functional theory
  • Hydrogen bonding
  • Interaction

ASJC Scopus subject areas

  • Catalysis
  • Computer Science Applications
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Computational Theory and Mathematics
  • Inorganic Chemistry


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