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Year : 2020, Volume : 13, Issue : 6
First page : ( 419) Last page : ( 423)
Print ISSN : 0974-4169. Online ISSN : 0974-4150. Published online : 2020  15.
Article DOI : 10.5958/0974-4150.2020.00076.0

Cyclobutadiene System (C4H3+, C4H3-, and C4H3): A Theoretical Study for Solving Secular Determinant, Delocalization Energy, Electron Density, and Charge Density

Jadhav Vikram R.1,*, Aher J. S.2Professor and HOD, Bhagare A. M.1, Jamdhade M. S.1, Wadhawane P. B.1

1Department of Chemistry, K. K. Wagh Art’s, Science, and Commerce College, Pimpalgaon (B), 422209, Tal Niphad, Nashik, Maharashtra (India).

2Department of Chemistry, K.T. H. M College, Gangapur Road, Nashik, 422002, SPPU, MS (India).

*Corresponding Author E-mail: mevikramjadhav@gmail.com

Received:  26  ,  2020; :  17  ,  2020; Accepted:  14  ,  2020.

Abstract

In this theoretical study, we have mainly focus on the Huckel approximation method. Nowadays many modern methods like computational method, are utilized to understanding the molecular parameters but it has some difficulties such as not easily understood, and non-availability for everywhere, students want to know the molecular parameters then the theoretical methods or technique are preferable and it is conceivable to get secular parameters, n energy, wave functions, electron density, and charge density, as an account of cyclobutadiene system i. e. C4H3+ (cation), C4H3” (anion), and C4H3. (radical). Here, it has presented the secular determinant, and secular equation of the Huckel approximation technique and applied to cyclobutadiene system to communicate their delocalization energies, wave functions, and also its electron, and charge density at each carbon atom in terms of understanding the stable molecular configuration of cyclobutadiene system. It is settled by the Huckel approximation method using assumptions or characteristics such as coulomb integrals, exchange integrals, and overlap integrals. This is a simple way theoretical method, which will be preferable to graduate and post-graduate understudies to understanding the molecular parameters and to investigate the stable configuration of a cyclobutadiene system.

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Keywords

Charge density, Cyclobutadiene system, Huckel theory, Secular equation, Wave function.

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