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

Author:

Bishnoi Abha1,Fatma Shaheen2,Rai Sonam1,Devi Poornima1

Affiliation:

1. Department of Chemistry, University of Lucknow, Lucknow 226007, India

2. Faculty of Chemical Sciences, Shri Ramswaroop Memorial University, Lucknow Deva Road, 225003, India

Abstract

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.

Publisher

Bentham Science Publishers Ltd.

Subject

Organic Chemistry,Biochemistry

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