Journal of Physical Chemistry & Biophysics
Open Access

Theoretically IR and Raman spectra of propane using GAMESS

5^th International Conference on Theoretical and Applied Physics

July 02-03, 2018 | Vienna, Austria

Ayesha Mohyuddin, Sohail Nadeem and Muhammad Usman Aftab

University of Management and Technology, Pakistan

Scientific Tracks Abstracts: J Phys Chem Biophys

Abstract :

Propane (C3H8) is the third individual from the alkane homologous arrangement, a three-carbon, non-cyclic, immersed, vaporous hydrocarbon at encompassing conditions, and a typical constituent of petroleum gas (additionally gas hydrates, shale and coalbed gas) with a normal substance running from 0.1 to 7%. The investigation of initial couple of alkanes in the homologous line (methane, propane and butane) demonstrated some normal highlights in the appropriation of groups. GAMESS, B3LYP form of Density Functional Theory (DFT) was used in blend with an assortment of premise sets. Geometry optimization of propane was calculated using the same basis set 6-311G(d,p). The estimations of sub-atomic orbital energies particularly, the HOMO and LUMO energies were performed to decide the vitality hole amongst HOMO and LUMO orbitals. Right off the bat, sub-atomic orbitals MOs of C3H8 particle were computed utilizing MOLPRO programming. As per this estimation, it has been discovered that propane atom has 23 sub-atomic orbitals and the vitality hole amongst HOMO and LUMO orbitals was found to be around 135 nm. Raman spectrum of propane displayed bands at 1800 cm-1 and 3250 cm-1. The region 3100-3500 cm-1 in propane spectrum was the Raman area. In the low recurrence area �?�?<1500 cm-1) the position of groups to some degree is subjective, however the high recurrence groups are unbendingly situated in the locale of around 3000 cm-1, changing just in their forces. A significat band at 3463cm-1 was attributed to symmetric extending methods of CH2 (�?�?3), and CH3 (�?�?16). Moreover, Fermi Resonance between the hints of vibrations situated around 1500 cm-1 and high recurrence groups can be observed, offering ascend to redistribution of the last thickness of those states. In addition, the connection between the high recurrence CH extending vibrations and the particle's own particular low recurrence vibrations are genuinely powerless which is in opposition to the circumstance in straightforward alcohols (e.g. butanol), where such collaboration is solid bringing about wide, confused groups in the CH-extending district.

Biography :

Ayesha Mohyuddin is an Associate Professor at UMT Lahore, Pakistan and did her PhD from GCU Lahore. She has published 12 papers and research work in journals with impact factor and has presented at 15 international conferences. She won the SATHA Innovation Award 2016, Best Research Project Award 2015 UMT, IUPAC Fellowship 2015 and has attended Alumni Nobel Laureates Meeting 2006, Germany. She has supervised 26 MS theses in areas of Analytical Chemistry, Computational Studies, Environmental Chemistry and Natural Product Chemistry.

Email: ayesha.mohyuddin@umt.edu.pk