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Letters in Organic Chemistry

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ISSN (Print): 1570-1786
ISSN (Online): 1875-6255

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Research Article

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(s): Shaheen Fatma, Sonam Rai, Poornima Devi and Abha Bishnoi*

Volume 20, Issue 4, 2023

Published on: 15 November, 2022

Page: [312 - 325] Pages: 14

DOI: 10.2174/1570178619666220920143033

Price: $65

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.

Keywords: Atom in Molecule (AIM), DFT, Molecular Electrostatic Potential (MESP), Non Linear Optical (NLO), Vibrational frequency

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