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Updated: May 24, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Cooperativity effects in linear formaldehyde oligomers using density functional theory calculations.

Vinayak Deshmukh1, Shyi-Long Lee, Ajay Chaudhari

  • 1Department of Physics, Shri Siddheshwar College, Majalgaon, 431131, India.

Journal of Molecular Modeling
|March 7, 2012
PubMed
Summary

Linear formaldehyde oligomers exhibit strong positive hydrogen bonding cooperativity. This cooperative effect significantly enhances hydrogen bond strength and influences dipole moments in these molecular chains.

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Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Molecular modeling

Background:

  • Hydrogen bonding is crucial in molecular interactions.
  • Formaldehyde oligomers are simple yet informative systems for studying intermolecular forces.
  • Understanding cooperative effects in hydrogen bonds is key to predicting molecular behavior.

Purpose of the Study:

  • To investigate hydrogen bonding interactions in linear formaldehyde oligomers.
  • To quantify the cooperative effects in these oligomers using various indicators.
  • To analyze the relationship between hydrogen bonding and dipole moment changes.

Main Methods:

  • Density Functional Theory (DFT) was employed for electronic structure calculations.
  • A many-body analysis technique was utilized to dissect interaction energies.
  • Multiple indicators were used to assess hydrogen bond cooperativity.

Main Results:

  • Strong positive hydrogen bond cooperativity was observed in all studied oligomers.
  • Analysis revealed significant contributions of many-body terms to binding energies.
  • A substantial increase in dipole moment was noted, from 2.51 D in monomer to 20.92 D in the heptamer.

Conclusions:

  • Linear formaldehyde oligomers demonstrate significant cooperative hydrogen bonding.
  • The observed cooperativity impacts molecular properties like dipole moment.
  • DFT and many-body analysis provide valuable insights into these interactions.