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Letters in Organic Chemistry

Author(s): Sonam Rai, Abha Bishnoi*, Poornima Devi and Nishat Afza

DOI: 10.2174/1570178619666220113112355

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Computational and Experimental Investigations of 7-(4-nitrophenyl)benzo [6,7]chromeno[3,2-e]pyrido[1,2-a]pyrimidin-6(7h)-one

Page: [784 - 794] Pages: 11

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Abstract

In-silico studies are used for the prediction of the properties of several novel materials using the computer simulation technique. The present study describes the complete description of the molecular vibrations and electronic features of the title compound by this technique. 7-(4-nitrophenyl)benzo[6, 7]chromeno[3,2-e]pyrido[1,2-a]pyrimidin-6(7H)-one was prepared by the multicomponent reaction of 2H-pyrido[1,2-a]pyrimidine-2,4(3H)-dione, 2-naphthol and p-nitrobenzaldehyde. The structure of the compound was confirmed by UV, IR, NMR (1H, 13C), and mass spectroscopic studies. The compound was further subjected to quantum chemical calculations at the level of Hartree-Fock (HF) method using Lan2DZ basis set to compute polarizability, hyperpolarizabilities, AIM approach, Natural bond orbital analysis, complete vibrational assignments, Mulliken charges, spectral analysis and HOMO-LUMO energies.

Keywords: Density Functional Theory (DFT), Natural Bond Orbital (NBO), Nonlinear Optical (NLO), Molecular Electrostatic Potential (MESP), Atom in Molecule (AIM), pyridopyrimidines.

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