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Non-linear optical and electronic properties of oxa[n]circulenes: A theoretical insight

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Title Non-linear optical and electronic properties of oxa[n]circulenes: A theoretical insight
 
Creator Kumar, Vipin
Kamal, Raj
Chetti, Prabhakar
 
Subject Oxa[n]circulenes
DFT
TD-DFT
Hyperpolarizabilities
NICS
 
Description 1239-1246
In the current work, we have investigated the charge transport and Non-Linear Optical (NLO) characteristics of oxa[n]circulenes. Density functional theory (DFT) and Time dependent density functional theory (TD-DFT) are used to examine optoelectronic and NLO characteristics. TD-DFT calculations are utilized to simulate the absorption energies. Ionization potential (I.P.), electron affinity (E.A.), the frontier molecular orbitals (FMOs) i.e., Highest occupied molecular orbital (HOMO), Lowest unoccupied molecular orbital (LUMO) and HOMO-LUMO gap (Ege) are calculated for the reported molecules. Nuclear independent chemical shift (NICS) values are generated to find aromatic behavior and stability of oxa[n]circulenes. Along with first and second hyperpolarizabilities, optoelectronic properties are also reported for the designed compounds.
 
Date 2023-12-20T09:54:24Z
2023-12-20T09:54:24Z
2023-12
 
Type Article
 
Identifier 2583-1321 (Online); 0019-5103 (Print)
http://nopr.niscpr.res.in/handle/123456789/63026
https://doi.org/10.56042/ijc.v62i12.2456
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJC Vol.62(12) [December 2023]