10.57647/j.jtap.2025.1905.48

Investigation of D-Glutamine dimer: Characterization of N—H· · · O bond using experimental - IR, Raman, UV-Vis, ECD spectroscopy techniques, supported by computational - MD, DFT, NBO, AIM, NCI methods

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  • Mithil Kotyagol1,
  • Jayashree Tonannavar1,
  • Jagdish R. Tonannavar*1,
  1. Vibrational Spectroscopy Group/Molecular Modelling Laboratory, Department of Physics, Karnatak University, Dharwad, India

Received: 2025-05-19

Revised: 2025-08-28

Accepted: 2025-09-04

Published in Issue 2025-09-30

Copyright (c) 2025 Mithil Kotyagol, Jayashree Tonannavar, Jagdish R. Tonannavar (Author)

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This work is licensed under a Creative Commons Attribution 4.0 International License.

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Kotyagol M, Tonannavar J, Tonannavar JR. Investigation of D-Glutamine dimer: Characterization of N—H· · · O bond using experimental - IR, Raman, UV-Vis, ECD spectroscopy techniques, supported by computational - MD, DFT, NBO, AIM, NCI methods. J Theor Appl phys. 2025 Sep. 30;19(5). Available from: https://oiccpress.com/jtap/article/view/17673
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Abstract

The zwitterionic inter- molecular N─H⋅⋅⋅O bonded dimer structure was proposed for D-Glutamine. The identification of inter- molecular N─H⋅⋅⋅O bond was aided by reported XRD and IR absorption spectral features. We obtained inter- molecular N─H⋅⋅⋅O bonded dimer, trimer, and tetramer species during molecular dynamics simulation. We selected the dimers with the longest maximum residence time for DFT calculations and labeled them as D-I, D-II, D-III, and D-IV for our reference. We determined the H-bond correlation for these dimers at the B3LYP/6-31G(d,p) level. D-I has the shortest H⋅⋅⋅O distance, a greater change in N─H bond length between bonded and free bond length, a larger decrease in N─H stretching frequencies when it's bonded, higher stabilization energy from NBO analysis, and more H-bond interaction energy from AIM analysis. Therefore, D-I was selected for further detailed study. D-I satisfactorily with the reported XRD structure of D-Glutamine. D-I aligns well with the experimental IR and Raman spectral features. We studied excited electronic transitions using UV-Visible and Electronic Circular Dichroism spectral measurements. D-I was further electronically characterized using NBO, MEP, HOMO-LUMO, AIM, and NCI analysis. With all these characterizations, the D-I was in excellent agreement with the experimental spectral measurements.

Keywords

  • D-Glutamine,
  • Molecular Dynamics simulation,
  • Density Functional Theory,
  • N─H⋅⋅⋅O bond,
  • ECD spectrum
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