Molecular designing of tetra-aryl-p-benzoquinones derivatives toward strong optical properties
文献类型：期刊论文
| 作者 | Kiran, Adeela1; Ali, Usman1,2,3; Hussain, Amjad4; Ahmad, Hafiz Muhammad Rizwan5,6; Abbas, Faheem1; Memon, Tarique Ahmed7; Hussain, Abid8 |
| 刊名 | CHEMICAL PAPERS
 |
| 出版日期 | 2021-08-26 |
| 页码 | 11 |
| 关键词 | Arylated p-benzoquinone Density functional theory Geometry optimization UV visible spectra Density of states |
| ISSN号 | 0366-6352 |
| DOI | 10.1007/s11696-021-01834-1 |
| 英文摘要 | Arylated-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. |
| WOS关键词 | DENSITY-FUNCTIONAL THEORY ; COMPLEXES |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000688422100002 |
| 出版者 | SPRINGER INTERNATIONAL PUBLISHING AG |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/50031]  |
| 专题 | 中国科学院过程工程研究所 |
| 通讯作者 | Ali, Usman |
| 作者单位 | 1.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 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：过程工程研究所
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