Skip to main content
Log in

Molecular structure, FT-IR and NMR analyses of dihydrogen-bonded B3N3H6···HM complexes: a DFT and MP2 approach

  • Original Paper
  • Published:
Chemical Papers Aims and scope Submit manuscript


A theoretical study on the intermolecular dihydrogen bonding (DHB) of ground state B3N3H6···HM (Li, Na, and K) complexes were investigated by B3LYP and MP2 methods with 6-311++G** basis set. Thermodynamic parameters (entropy, enthalpy, heat capacity and Gibbs free energy) of the complexes were calculated at different temperatures in the gas phase. The vibrational analysis of N–H···H–M DHB bond formation reveals that the calculated N–H and M–H stretching frequencies undergo red and blue shifts, respectively. The calculated interaction energies correlate well with the geometrical parameters wherein the shortest H···H intermolecular distance is obtained for B3N3H6···HK complex. The chemical shift of 1H, 11B and 15N NMR predict large variation for B3N3H6···HK complex which has large protonic hydrogen than the hydridic hydrogen. Furthermore, natural bond orbital and quantum theory of atoms in molecule analyses were carried out to explore the non-covalent interaction along with the molecular electrostatic potential to predict the reactive sites of electrophilic and nucleophilic attack.

Graphic abstract

This is a preview of subscription content, log in via an institution to check access.

Access this article

Subscribe and save

Springer+ Basic
EUR 32.99 /Month
  • Get 10 units per month
  • Download Article/Chapter or Ebook
  • 1 Unit = 1 Article or 1 Chapter
  • Cancel anytime
Subscribe now

Buy Now

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Fig. 1
Fig. 2
Fig. 3
Fig. 4
Fig. 5
Fig. 6
Fig. 7
Fig. 8

Similar content being viewed by others


Download references


The authors are thankful to “Bioinformatics resources and applications facility (BRAF), C-DAC, Pune” for providing the computational facilities. Also, the authors would like to thank the Computer Technology Centre (CTC) in Karunya institute of technology and sciences, Coimbatore, India for offering the workstation to carry out this work.

Author information

Authors and Affiliations


Corresponding author

Correspondence to Abiram Angamuthu.

Additional information

Publisher's Note

Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.

Electronic supplementary material

Below is the link to the electronic supplementary material.

Supplementary material 1 (DOCX 12 kb)

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Duraisamy, P.D., Gopalan, P. & Angamuthu, A. Molecular structure, FT-IR and NMR analyses of dihydrogen-bonded B3N3H6···HM complexes: a DFT and MP2 approach. Chem. Pap. 74, 1609–1619 (2020).

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: