干旱区生态环境知识资源中心(Arid): Prediction of Second-Order Nonlinear Optical Properties of D--A Compounds Containing Novel Fluorene Derivatives: A Promising Route to Giant Hyperpolarizabilities

Arid

DOI	10.1007/s10876-018-01489-1
	Prediction of Second-Order Nonlinear Optical Properties of D--A Compounds Containing Novel Fluorene Derivatives: A Promising Route to Giant Hyperpolarizabilities
	Khan, Muhammad Usman 1; Ibrahim, Muhammad 1; Khalid, Muhammad 2; Carmo Braga, Ataualpa Albert 3; Ahmed, Sarfraz 2; Sultan, Ayesha 4
通讯作者	Ibrahim, Muhammad ; Khalid, Muhammad
来源期刊	JOURNAL OF CLUSTER SCIENCE
ISSN	1040-7278
EISSN	1572-8862
出版年	2019
卷号	30 期号:2 页码:415-430
英文摘要	Herein, first attempt has been made to utilize fluorene-based dye-sensitized solar cell (DSSCs) dye JK-201 as potential nonlinear optical (NLO) material and for the theoretical designing of novel NLO chromophores JK-D1-JK-D12. DFT/TDDFT calculations were performed to compute the effect of -linkers and acceptors-steered modulation on electronic, photophysical and NLO properties of JK-201 and JK-D1-JK-D12. Results illustrate that computed (max) (484.74nm) and experimentally calculated (max) (481nm) of JK-201 was found in good agreement. Maximum red shifted absorption spectrum was observed in JK-D12 with 599.38nm. JK-D1-JK-D12 showed narrow energy gap and broader absorption spectrum as compared to JK-201. NBO analysis confirmed the formation of charge separation state due to robust range of electrons/charge transfer from donor to acceptor via -bridge. Giant NLO response was observed in all compounds. Particularly, JK-D12 displayed surprisingly large <> and (tot) computed 1376.74 (a.u.) and 405,731.84 (a.u.) respectively. Although literature is flooded with D--A compounds investigated for their DSSCs properties, but research reports on their NLO properties and utilization as NLO materials are completely deserted. Our research will open new horizons to explore DSSCs materials for NLO applications. This theoretical framework also exposed that fluorene-substituted chromophores are excellent NLO candidates for modern hi-tech applications. [GRAPHICS] .
英文关键词	NLO response properties D--A organic chromophores Density functional theory Molecular modeling -Conjugated linkers Acceptor units
类型	Article
语种	英语
国家	Pakistan ; Brazil
收录类别	SCI-E
WOS记录号	WOS:000459796300016
WOS关键词	1ST THEORETICAL FRAMEWORK ; ORGANIC-DYES ; SUBSTITUTED HEXAMOLYBDATES ; DESIGN ; TRIPHENYLAMINE ; CRYSTAL ; MODULATION ; COMPLEXES ; POLYIMIDE ; CLUSTER
WOS类目	Chemistry, Inorganic & Nuclear
WOS研究方向	Chemistry
资源类型	期刊论文
条目标识符	http://119.78.100.177/qdio/handle/2XILL650/216881
作者单位	1.Govt Coll Univ, Dept Appl Chem, Faisalabad 38000, Pakistan; 2.Khwaja Fareed Univ Engn & Informat Technol, Dept Chem, Rahim Yar Khan 64200, Pakistan; 3.Univ Sao Paulo, Inst Quim, Dept Quim Fundamental, Ave Prof Lineu Prestes 748, BR-05508000 Sao Paulo, Brazil; 4.Univ Educ Lahore, Dept Chem, Faisalabad Campus, Faisalabad 38000, Pakistan
推荐引用方式 GB/T 7714	Khan, Muhammad Usman,Ibrahim, Muhammad,Khalid, Muhammad,et al. Prediction of Second-Order Nonlinear Optical Properties of D--A Compounds Containing Novel Fluorene Derivatives: A Promising Route to Giant Hyperpolarizabilities[J],2019,30(2):415-430.
APA	Khan, Muhammad Usman,Ibrahim, Muhammad,Khalid, Muhammad,Carmo Braga, Ataualpa Albert,Ahmed, Sarfraz,&Sultan, Ayesha.(2019).Prediction of Second-Order Nonlinear Optical Properties of D--A Compounds Containing Novel Fluorene Derivatives: A Promising Route to Giant Hyperpolarizabilities.JOURNAL OF CLUSTER SCIENCE,30(2),415-430.
MLA	Khan, Muhammad Usman,et al."Prediction of Second-Order Nonlinear Optical Properties of D--A Compounds Containing Novel Fluorene Derivatives: A Promising Route to Giant Hyperpolarizabilities".JOURNAL OF CLUSTER SCIENCE 30.2(2019):415-430.