A Combined Experimental and Theoretical Investigation on the Molecular Structure, Ft-ir Spectra of 4-((1H-INDOL-3-YL) Methylene Amino) Phenol

Author(s)	AROKIYAMRY L
Country	India
Abstract	This study involves the synthesis of the title molecule 1H-IMAP, characterized by using FT-IR spectrum and theoretical calculation of the optimized geometrical parameters of the most stable structure of the title molecule 1H-IMAP and computation of its vibrational frequencies using Hartree-Fock(HF) method of basis sets 6-31G(d,p), HF/6-311G(d,p) and Density functional theory (DFT) method of basis set B3LYP/6-31G(d,p) has been made by using Gaussion 03 software and compared both theoretical and experimental values. Non-Linear optical (NLO) properties of the 1H-IMAP was studied by determining the electric dipole moment, polarizability, and hyperpolarizability with the aid of the above mentioned basis sets.
Keywords	DFT, Geometrical Parameters, basis sets, HF
Field	Chemistry
Published In	Volume 5, Issue 4, July-August 2023
Published On	2023-08-09
Cite This	A Combined Experimental and Theoretical Investigation on the Molecular Structure, Ft-ir Spectra of 4-((1H-INDOL-3-YL) Methylene Amino) Phenol - AROKIYAMRY L - IJFMR Volume 5, Issue 4, July-August 2023. DOI 10.36948/ijfmr.2023.v05i04.5133
DOI	https://doi.org/10.36948/ijfmr.2023.v05i04.5133
Short DOI	https://doi.org/gskxdc

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