Computational studies on the electronic properties of several poly(p-phenylene vinylene) derivatives

Authors

Mahalia P. Serrano Institute of Chemistry, University of the Philippines Los Baños
Mayrene D. Algire Institute of Chemistry, University of the Philippines Los Baños
Aldrich C. Gilo Institute of Chemistry, University of the Philippines Los Baños
Rowel V. Tabajonda Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños

Abstract

HyperChem^® 7 software was used to compute for the electronic properties of PPV and its derivatives (PPPV, PO-PPV, MEH-PPV, DEO-PPV, and DMAPPV). In this study, the PPPV derivative was calculated to have the lowest ionization potential, lowest band gap (2.845851 eV), and the highest value for the bandwidth (7.605665 eV). This derivative also possessed the highest mean polarizability value. MEH-PPV was determined to possess the most stable structure since it has the least total energy (−274,824.6875 kcal/mol). The highest total dipole moment was also computed for this polymer. The partial charge distribution was graphed, revealing the greatest alternation of charges for PO-PPV, MEHPPV, and DEO-PPV.

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Issue

2005: Proceedings of the 23rd Samahang Pisika ng Pilipinas Physics Congress

Article ID

SPP-2005-PB-18

Section

Poster Session PB

Published

2005-10-26

How to Cite

[1]

MP Serrano, MD Algire, AC Gilo, and RV Tabajonda, Computational studies on the electronic properties of several poly(p-phenylene vinylene) derivatives, Proceedings of the Samahang Pisika ng Pilipinas 23, SPP-2005-PB-18 (2005). URL: https://proceedings.spp-online.org/article/view/SPP-2005-PB-18.