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Molecular designing of tetra-aryl-p-benzoquinones derivatives toward strong optical properties
Kiran, Adeela1; Ali, Usman1,2,3; Hussain, Amjad4; Ahmad, Hafiz Muhammad Rizwan5,6; Abbas, Faheem1; Memon, Tarique Ahmed7; Hussain, Abid8
2021-08-26
Source PublicationCHEMICAL PAPERS
ISSN0366-6352
Pages11
AbstractArylated-p-benzoquinone derivatives have been designed for strong optoelectronic properties by employing density functional theory (DFT) and time-dependent density functional theory (TD-DFT). In this study, excitation energies, geometries of the ground state and excited state, dipole moment, and absorption spectra have been assessed using different DFT functionals like B3LYP, CAM-B3LYP, and omega B97XD with 6-31/G (d, p) basis set for broad understanding about structural properties at different functionals. CAM-B3LYP functional showed high resemblance with experimentally reported benzoquinone reference molecule. This study successfully predicted that designed compounds exhibits strong optoelectronic characteristics and provides an active tool for further designing and synthesize the strong UV active compounds with benzoquinone core unit.
KeywordArylated p-benzoquinone Density functional theory Geometry optimization UV visible spectra Density of states
DOI10.1007/s11696-021-01834-1
Language英语
WOS KeywordDENSITY-FUNCTIONAL THEORY ; COMPLEXES
WOS Research AreaChemistry
WOS SubjectChemistry, Multidisciplinary
WOS IDWOS:000688422100002
PublisherSPRINGER INTERNATIONAL PUBLISHING AG
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/50032
Collection中国科学院过程工程研究所
Corresponding AuthorAli, Usman
Affiliation1.Univ Agr Faisalabad, Dept Chem, Faisalabad 38040, Pakistan
2.Chinese Acad Sci, Beijing Natl Labs Mol Sci, Inst Chem, Key Labs Organ Solids, Beijing 100190, Peoples R China
3.Univ Chinese Acad Sci, Beijing 100190, Peoples R China
4.Univ Okara, Dept Chem, Okara 56130, Pakistan
5.Xi An Jiao Tong Univ, Ctr Adv Mat Performance Nanoscale, State Key Lab Mech Behav Mat, Xian 710049, Peoples R China
6.Int Islamic Univ, Dept Phys, Islamabad 44000, Pakistan
7.Quaid E Awam Univ Engn Sci & Technol, Campus Larkano, Larkano 67480, Pakistan
8.Inst Proc Engn, State Key Lab Multiple Phase Complex Syst, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Kiran, Adeela,Ali, Usman,Hussain, Amjad,et al. Molecular designing of tetra-aryl-p-benzoquinones derivatives toward strong optical properties[J]. CHEMICAL PAPERS,2021:11.
APA Kiran, Adeela.,Ali, Usman.,Hussain, Amjad.,Ahmad, Hafiz Muhammad Rizwan.,Abbas, Faheem.,...&Hussain, Abid.(2021).Molecular designing of tetra-aryl-p-benzoquinones derivatives toward strong optical properties.CHEMICAL PAPERS,11.
MLA Kiran, Adeela,et al."Molecular designing of tetra-aryl-p-benzoquinones derivatives toward strong optical properties".CHEMICAL PAPERS (2021):11.
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