SOLVENT EFFECTS ON THE ELECTRONIC STRUCTURE AND NON-LINEAR OPTICAL PROPERTIES OF PYRENE AND SOME OF ITS DERIVATIVES BASED ON DENSITY FUNCTIONAL THEORY

Authors

  • A. S. Gidado
  • L. S. Taura
  • A. Musa

DOI:

https://doi.org/10.33003/fjs-2020-0404-477

Keywords:

Pyrene, DFT, Guassian 09, solvents and hyperpolarizability

Abstract

Pyrene (C16H10) is an organic semiconductor which has wide applications in the field of organic electronics suitable for the development of organic light emitting diodes (OLED) and organic photovoltaic cells (OPV). In this work, Density Functional Theory (DFT) using Becke’s three and Lee Yang Parr (B3LYP) functional with basis set 6-311++G(d, p) implemented in Gaussian 03 package was  used to compute total energy, bond parameters, HOMO-LUMO energy gap, electron affinity, ionization potential, chemical reactivity descriptors, dipole moment, isotropic polarizability (α), anisotropy of polarizability ( Δâˆ) total first order hyper-polarizability () and second order hyperpolarizability (). The molecules used are pyrene, 1-chloropyrene and 4-chloropyrene  in gas phase and in five different solvents: benzene, chloroform, acetone, DMSO and water. The results obtained show that solvents and chlorination actually influenced the properties of the molecules. The isolated pyrene in acetone has the largest value of HOMO-LUMO energy gap of and is a bit closer to a previously reported experimental value of  and hence is the most stable. Thus, the pyrene molecule has more kinetic stability and can be described as low reactive molecule. The calculated dipole moments are in the order of 4-chloropyrene (1.7645 D) < 1-chloropyrene (1.9663 D) in gas phase. The anisotropy of polarizability ( for pyrene and its derivatives were found to increase with increasing polarity of the solvents.  In a nutshell, the molecules will be promising for organic optoelectronic devices based on their computed properties as reported by this work.

References

Anuforom, A.C.,Akeh, L.E. Okeke, P.N. Opara, F.E. (2007). Inter-annual variability and long-term trend of UV-absorbing aerosols during Harmattan season in sub-Saharan West Africa. Journal of Atmospheric environment, (41) 1550–1559.

Anuforom A.C. (2007). Spatial distribution and temporal variability of Harmattan dust haze in sub-Sahel West Africa. Atmospheric Environment, ( 41) 9079-9090.

Ashley, W. (2010). Atmospheric system research (ASR) science and program plan Work supported by the U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research. 1-22

Balarabe M.A (2018). The Thirty Years Trend Analysis of Harmattan Season Visibility and Temperature in Sahel Zone of Nigeria. Journal of Theoretical & Applied Physics,(1)15–21

Balarabe, M.A., and Isah, M.N. (2019). A modified linear regression model for predicting Aerosol Optical Depth (AOD) in Ilorin-Nigeria. Fudma journal of science, 3 (1)140-145

Balarabe, M.,Tan, F. Abdullah, K. and NawawiM (2015a).Temporal-spatial variability of seasonal aerosol index and visibility—A case study of Nigeria. Space Science and Communication (IconSpace), 2015 International Conference IEEE, 459-464.

Balarabe, M., Abdullah, K. and Nawawi, M. (2015b). Long-Term Trend and Seasonal Variability of Horizontal Visibility in Nigerian Troposphere. Atmosphere,(6) 1462-1486.

Chineke, T., and Chiemeka,I. (2010). Harmattan Particulate Concentration and Health Impacts in Sub-Saharan Africa. The African Review of Physics, 3-12.

Goudie, A., and Middleton, N. (2001). Saharan dust storms: nature and consequences. Earth-Science Reviews, (56) 179-204.

Ikhile C.I. (2007). Impacts of Climate Variability and Change on the Hydrology and Water Resources of the Benin- Owena River Basin. Unpublished PhD Thesis, University ofBenin, Benin City, Nigeria.

Imo, J.E., and Ekpenyong N. (2011). Extreme Climatic Variability in North-western Nigeria: An Analysis of Rainfall Trends and Patterns. Journal of Geography and Geology, 3 (1) 51-62doi:10.5539/jgg.v3n1p51s

Intergovernmental Panel on Climate Change IPCC (1990). World Meteorological Organisation (WMO) United Nations Report, Nov. 1990, Geneva, Switzerland.

Intergovernmental Panel on Climate Change (1992a). Global Climate Change and Rising Challenge of Sea. Report of the Coastal Zone Management Subgroup, Supporting Document for IPCC –Update Report

Intergovernmental Panel on Climate Change (1992b). Impacts Assessment. The Supplementary Report to the IPCCprepared by IPCC Working Group II, Canberra WJ Target, Australian Government Publishing service

Junjun, D., Zhenyu, X. Bingliang, Z. Ke D. (2014). Comparative study on long termvisibility trend and its affecting factors on both sides of the Taiwan Strait. Atmos. Res. (143) 266-278doihttp://dx.doi.org/10.1016/j.atmosres

Karmalkar, A., Mcsweeney, C. New M. and Lizcano G. (2009). UNDP climate change country profile for Nigeria Retrieved from http://country-profile.geog.ox.ac.uk

Kaufman, Y.J., Tanre, D. Boucher, O.(2002). A satellite view of aerosols in the climate system.Nature, (419)2002215–223.

Mabo C.B. (2006). Temperature variation in northern Nigeria between 1970 and 2000. J Energy Environ, 19(1), 80-88.

Mahowald, N.M., Zender, C.S. Luo, C. Savoie, D. Torres O. and Del Corral J. (2002). Understanding the 30â€year Barbados desert dust record. Journal of Geophysical Research: Atmospheres,(107) AAC 7-1-AAC 7-16.

Miller, R.L., and Tegen, I. (1998). Climate response to soil dust aerosols. Journal of Climate(11)3247–3267.

Ogunjobi, K.O.,Oluleye, A. and Ajayi, A. (2012).A long-term record of aerosol index from TOMS observations and horizontal visibility in sub-Saharan West Africa. International journal of remote sensing, (33) 6076-6093.

Onyenechere E. (2010). Climate change and spatial planning concerns in Nigeria: Remedialmeasures for more effective response. Journal of Human Ecology, (32) 137-148.

Quijano, A.L.,Sokolik, I.N. Toon O.B. (2000). Influence of the aerosol vertical distribution on the retrievals of aerosol optical depth from satellite radiance measurements. Geophysical ResearchLetters,(27): doi: 10.1029/1999GL011235. issn: 0094-8276.

Usman, A.,Olaore, K.O. and Ismaila G.S. (2013). Estimating visibility using some Meteorological data at Sokoto, Nigeria. International Journal of Basic and Applied Sciences,1 (4) 810-815

Wolfgang, S., and Brigitta S. (2007). Meteorological causes of Harmattan dust in West Africa. Geomophology, (95) 412-428 doi: 10.1016/jgeomorph.2007.07.002

Published

2021-06-13

How to Cite

Gidado, A. S., Taura, L. S., & Musa, A. (2021). SOLVENT EFFECTS ON THE ELECTRONIC STRUCTURE AND NON-LINEAR OPTICAL PROPERTIES OF PYRENE AND SOME OF ITS DERIVATIVES BASED ON DENSITY FUNCTIONAL THEORY. FUDMA JOURNAL OF SCIENCES, 4(4), 236 - 251. https://doi.org/10.33003/fjs-2020-0404-477