Experimental, Spectroscopic, Computational and Molecular Studies of Plant Growth Promotor 2-Naphthylacetic Acid

Mohd Amin Mir; Maythem Mahmoud; Kim Andrews; Arunima Nayak; Nupur Kukretee; Shreya Kotnala

doi:10.15330/pcss.26.1.158-165

Authors

Mohd Amin Mir Department of Mechanical Engineering, Prince Mohammad Bin Fahd University, Al-Khobar, Saudi Arabia
Maythem Mahmoud Department of Mathematics & Natural Sciences, Prince Mohammad Bin Fahd University, AL Khobar, Saudi Arabia
Kim Andrews Department of Mathematics & Natural Sciences, Prince Mohammad Bin Fahd University, AL Khobar, Saudi Arabia
Arunima Nayak Department of Chemistry, Graphic Era Deemed to be University, Dehradun, India
Nupur Kukretee Department of Chemistry, Graphic Era Deemed to be University, Dehradun, India
Shreya Kotnala Department of chemistry, School of Basic & Applied Sciences, Shri Guru Ram Rai University Dehradun, India

DOI:

https://doi.org/10.15330/pcss.26.1.158-165

Keywords:

2-Naphthylacetic Acid, , DFT-B3LYP, Computational Studies, DFT, stability

Abstract

The bioactive compound 2-Naphthylacetic Acid was the subject of theoretical experiments using DFT-B3LYP techniques with 6-311++G(d,2p) basis sets. Computational analysis included the calculation of 2-Naphthylacetic Acid's geometrical parameters, molecular characteristics, and vibrational spectra. Density Functional Theory was used to carry out geometrical optimizations. When the calculated vibrational spectra and optimized molecular geometry were matched to experimental results, significant agreement was found. Furthermore, for the aforementioned compound, DFT characteristics like, chemical hardness, total energy, chemical potential, and electrophilicity were calculated. The relative stability and reactivity of the compounds under study were predicted using these descriptors.

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