Title:A Combined Experimental and Theoretical DFT (B3LYP and CAMB3LYP)
Study on Spectral Features (FT-IR, NMR, and UV-Visible),
First-order Hyperpolarizability, NBO and HOMO-LUMO Analysis of
4-(dimethylamino)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one
Volume: 20
Issue: 4
Author(s): Shaheen Fatma, Sonam Rai, Poornima Devi and Abha Bishnoi*
Affiliation:
- Department of Chemistry, University of Lucknow, Lucknow 226007, India
Keywords:
Atom in Molecule (AIM), DFT, Molecular Electrostatic Potential (MESP), Nonlinear Optical (NLO), vibrational frequency, electrostatic potential.
Abstract: The pyrazolone subordinate, aminopyrine, has been broken down tentatively and hypothetically
for its vibrational frequencies. The chemical shift values and symphonious vibrational frequencies
as obtained at B3LYP/CAM-B3LYP/6-31G after employing proper scaling techniques appear to
match acceptably with the test perceptions. The hypothetical spectrograms for NMR, FT-IR and UV
spectra of aminopyrine have been likewise developed and contrasted with the trial spectra. Determined
hyperpolarizability (4.531 ×10-30 esu) showed that the particle might have a nonlinear optical
(NLO) component with non-zero qualities. An investigation of hydrogen bonding, utilizing mathematical
and topological boundaries, has additionally been conducted.
