Background: Earlier studies on the energetic molecule MTNPN show a
small HOMO-LUMO energy gap. In general, the material which acquires small
energy gap exhibits NLO response and identical counterparts in both IR and Raman
spectra. Hence, the combined experimental and theoretical studies were performed
to explore the fundamental properties of the molecule.
Objective: The objective of this study was to explore the fundamental structural
properties of an energetic molecule MTNPN in addition to its application as a nonlinear
Methods: FT-IR technique and quantum chemical methods were used to analyze
the vibrational normal modes and structural properties of the molecule. Kurtz and
Perry technique is used to find second harmonic generation efficiency in comparison
to the standard NLO reference material.
Results: The potential energy distribution was used to assign the vibrational normal
modes of the molecule. The second order perturbation energies between the
lone pair and anti-bonding species were predicted to understand the driving forces
of molecular stability. The chemical reactivity of the molecule was determined
from the molecular electrostatic potential surface and global reactivity descriptor
results. The second-order hyperpolarizability of MTNPN and SHG efficiency of
MTNPN were studied to find its NLO response and it was found from the results
that MTNPN exhibits high NLO response than the standard NLO reference material.
Conclusion: The vibrational degrees of freedom of MTNPN molecule were assigned
and the experimental FT-IR spectra were compared with the scaled harmonic
frequencies. The predicted second-order hyperpolarizability of MTNPN
was about 6.46 times greater than the standard NLO reference urea. The interacting
species between the lone pair orbitals and antibonding orbitals such as n3O8→
π*(N7-O9), n3O11→ π*(N10-O12) and n3O14→ π*(N13-O15) stabilized the molecule
to a greater extent.
Keywords: Chemical reactivity, DFT calculations, FT-IR spectrum, Kurtz Perry technique, N-methyl-N-(2, 4, 6-trinitrophenyl)
nitramide, NLO properties, molecular electrostatic potential surface, second-order perturbation energies.
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