VIBRATIONAL FREQUENCY AND THERMODYNAMIC PROPERTIES OF NEUTRAL AND IONIC PYRENE AND ITS DERIVATIVES

Authors

Keywords:

Pyrene, thermodynamic, organic compound, DF, Gaussian 03, heat capacity, entropy, energy and Heat of Formation

Abstract

Thermodynamic properties of pyrene organic compound and its chlorinated derivatives in neutral and ionic state were investigated. Pyrene (C16H10) is an organic compound that possesses such properties which are essential in determining the future application of the molecule. The study is based on Density Functional Theory (DFT) using Becke’s three and Lee Yang Parr(B3LYP) functional with basis sets 6-311++G (d,p). These computations have been performed using Gaussian 03 software. Austin Model was also used to compute the heat of formation of the molecule and its derivatives in the two states at a temperature of 298K and 1 atm. Enthalpic stabilization is in the order of 2-chloropyrene > 1-chloropyrene > pyrene. IR spectrum shows insignificant difference among the molecules, the only noticeable difference is the charge status of the molecules; this is indeed what caused the significant variation in the IR spectrum distribution.

Dimensions

Abdulaziz, H., Gidado, A. S., Musa, A., Lawal, A. (2019). Electronic Structure and Non-Linear Optical Properties of Neutral and Ionic Pyrene and Its Derivatives based on Density Functional Theory. Journal of Materials Science Research and Reviews,2(3) 1-13

AlShamaileh, E. (2014). DFT Study of Monochlorinated Pyrene Compounds. Journal of Computational Chemistry, 2 (43-49).

Benjamin T. G. (2003). Thermodynamic Property Prediction for Solid Organic Compounds based on Molecular Structure. A PhD. Dissertation in the Department of Chemical Engineering Brigham Young University.

Blanquart, G and Pitsch, H. (2007). Thermochemical Properties of Polycyclic Aromatic Hydrocarbons (PAH) from G3MP2B3 Calculations. United State Combustion Meeting.

Bralower, T and Bice, D. (2019). Heat Capacity and Energy Storage. College of Earth and Mineral Science, the Pennsylvania State University

Cramer, C. J. (2004). Essentials of Computational Chemistry Theories and Models. Department of Chemistry and Supercomputing Institute, University of Minnesota, USA Second Edition

Foresman, J.B. and Frisch A. (1996). Exploring chemistry with Electronic Structure Methods, Second Edittion, Gausian Inc., Pittsburgh, USA.

Kohn, W., Becke, A. D., Parr, R. G. (1996).Density Functional Theory of Electronic Structure. Journal of Physical Chemistry, 100(31), 12974-12980

Liu, P. (1965). A Graphical Method of Estimating Heat Capacities of Hydrocarbons. Masters Theses: Department Of Chemistry, University Of Missouri At Rolla, 6688.

Minenkov, Y., Wang, H., Wang, Z., Sarathy, S. M., Cavallo, L. (2017). Heat of Formation of Medium-Sized Organic Compounds from Contemporary Electronic Structure Methods. Journal of Chemistry and Theory Computations. King Abdullah University of Science and Technology, Physical Science and Engineering Division, Clean Combustion Research Center, Saudi Arabia, 13 (8), 3537–3560.

Rihani, D. N. and Doraiswamy, L.K. (1965). Estimation of Heat Capacity of Organic Compounds from Group Contributions, National Chemical Laboratory, Poona, India, Journal of American Chemical Society, 4(1), Pp 17–21

Published

07-04-2023

How to Cite

VIBRATIONAL FREQUENCY AND THERMODYNAMIC PROPERTIES OF NEUTRAL AND IONIC PYRENE AND ITS DERIVATIVES. (2023). FUDMA JOURNAL OF SCIENCES, 3(2), 268-275. https://fjs.fudutsinma.edu.ng/index.php/fjs/article/view/1516

Issue

Vol. 3 No. 2 (2019): FUDMA Journal of Sciences - Vol. 3 No. 2

Section

Research Articles
Copyright & Licensing

FUDMA Journal of Sciences

How to Cite

VIBRATIONAL FREQUENCY AND THERMODYNAMIC PROPERTIES OF NEUTRAL AND IONIC PYRENE AND ITS DERIVATIVES. (2023). FUDMA JOURNAL OF SCIENCES, 3(2), 268-275. https://fjs.fudutsinma.edu.ng/index.php/fjs/article/view/1516

Most read articles by the same author(s)