TY - JOUR
T1 - Investigation of the Effect of Substitutions on the Electronic and Optical Properties of the Sumanene Molecule
AU - Mohammadpour, Hadis
AU - Pourhakkak, Pouran
AU - Guogang, Ren
AU - Shamlouei, Hamidreza
AU - Aallaei, Mohammadreza
AU - Mohammadian, Nasimeh
N1 - © The Author(s). This is an open access article distributed under the terms of the Creative Commons Attribution License (CC BY), https://creativecommons.org/licenses/by/4.0/
PY - 2024/1/1
Y1 - 2024/1/1
N2 - Sumanene (C21H12) is the smallest bowl-shaped molecule containing a central benzene ring, alternately surrounded by another 3 benzene rings and cyclopentadiene rings. This study investigated the effect of various electron donor and receptor substitutions on its structure, electrical and optical properties. The results showed that the electron-bonding and electron-donor-acceptor groups to sumanene greatly affected the electrical properties. In contrast, the most significant effect occurred when NO and CH2Li substitutions were at the two positions simultaneously. These substitutions also greatly influenced optical properties and significantly increased polarization and polarization values. The most significant effect occurred when BH2 and NCH3Li were replaced in position 1. Finally, the absorption spectrum of the substituted molecules was examined when the BH2-NCH3Li groups were in position 1.
AB - Sumanene (C21H12) is the smallest bowl-shaped molecule containing a central benzene ring, alternately surrounded by another 3 benzene rings and cyclopentadiene rings. This study investigated the effect of various electron donor and receptor substitutions on its structure, electrical and optical properties. The results showed that the electron-bonding and electron-donor-acceptor groups to sumanene greatly affected the electrical properties. In contrast, the most significant effect occurred when NO and CH2Li substitutions were at the two positions simultaneously. These substitutions also greatly influenced optical properties and significantly increased polarization and polarization values. The most significant effect occurred when BH2 and NCH3Li were replaced in position 1. Finally, the absorption spectrum of the substituted molecules was examined when the BH2-NCH3Li groups were in position 1.
KW - Sumanene
KW - Orbital Energy
KW - Optical properties
KW - Absorption spectra
UR - http://www.scopus.com/inward/record.url?scp=85184441661&partnerID=8YFLogxK
U2 - 10.22034/crl.2024.426318.1261
DO - 10.22034/crl.2024.426318.1261
M3 - Article
SN - 2676-7279
VL - 6
SP - 494
EP - 505
JO - Chemical Review and Letters
JF - Chemical Review and Letters
IS - 4
ER -