Theoretical evaluation of valeraldehyde

Muhammad Aziz; Muhammad Anwar; Shazia Iqbal

doi:10.17159/sajs.2019/5666

Authors

Muhammad Aziz 1. School of Science, University of Management and Technology Lahore, Lahore, Pakistan; 2. Institute of Biochemistry, University of Balochistan, Quetta, Pakistan http://orcid.org/0000-0002-3533-6749
Muhammad Anwar Institute of Biochemistry, University of Balochistan, Quetta, Pakistan http://orcid.org/0000-0002-5157-6398
Shazia Iqbal Department of Chemistry, Balochistan University of Information Technology, Engineering and Management Sciences, Quetta, Pakistan http://orcid.org/0000-0002-6197-4058

DOI:

https://doi.org/10.17159/sajs.2019/5666

Keywords:

DFT spectroscopy calculation, pentanal, aldehyde

Abstract

The aim of this study was to compute the theoretical (software-based) spectroscopic properties of valeraldehyde as a member of the aldehyde family. The structural, thermochemical, electrical and spectroscopic properties of valeraldehyde were investigated using a quantum calculation approach. The infrared, ultraviolet-visible, Raman, and vibrational self-consistent field calculations and thermochemistry were calculated using the computational software GAMESS (General Atomic and Molecular Electronic Structure System) and the nuclear magnetic resonance predictions were calculated. The calculated energy gap between the lowest unoccupied molecular orbital (LUMO) and the highest occupied molecular orbital (HOMO) was 164.892.eV, which means valeraldehyde is a poor electrical conductor. The band gap is a non-neglected parameter for optical material. Results of the current computational analysis are useful to predict even a complex aldehyde precursor.

Significance: