+ Site Statistics
+ Search Articles
+ PDF Full Text Service
How our service works
Request PDF Full Text
+ Follow Us
Follow on Facebook
Follow on Twitter
Follow on LinkedIn
+ Subscribe to Site Feeds
Most Shared
PDF Full Text
+ Translate
+ Recently Requested

A systematic study of the effects of thionation in naphthalene dimide derivatives to tune their nonlinear optical properties



A systematic study of the effects of thionation in naphthalene dimide derivatives to tune their nonlinear optical properties



Journal of Molecular Graphics and Modelling 87: 68-75



In the present study, the number and position of sulfur atoms on naphthalene diimide (NDI) is systematically investigated to tune its nonlinear optical (NLO) response properties. Our DFT calculations for third-order polarizability (γ) show that the thionation significantly influences the nonlinear optical property of NDI as it is seen among its several designed derivatives (NDI-1 to NDI-10). The smallest and the largest γzzzz amplitudes are 503.49 × 10-36 and 1299.5 × 10-36 esu for NDI-1 (having tetraone group) and NDI-10 (having tetrathione group), respectively. The increase in γzzzz amplitude for NDI-10 is 796 × 10-36 esu, which is ∼150% from the γzzzz amplitude of NDI-1. A comparison of the γzzzz amplitudes of our designed derivatives are made with para-nitroaniline i.e. a prototype NLO molecule. The γzzzz amplitude of pNA is found to be 42.64 × 10-36 esu at the same B3LYP/DZVP2 level of theory. Using two-level model, the origin of larger γzzzz amplitudes is traced in lower transition energy of NDI-10. Furthermore, the calculation of vertical ionization potentials (VIPs) shows that the thionation does not affect the stability of designed derivatives, where a slight difference of 0.06 eV is seen between the VIPs of NDI-1 (6.63 eV) and NDI-10 (6.57 eV). Thus, a systematic comparison of the third-order polarizability and other electro-optical properties of our designed derivatives shows that our derivative systems possess good potential for their practical realization in the field of optical and NLO materials.

Please choose payment method:






(PDF emailed within 0-6 h: $19.90)

Accession: 065706287

Download citation: RISBibTeXText

PMID: 30503996

DOI: 10.1016/j.jmgm.2018.11.010


Related references

The substitution effect of heterocyclic rings to tune the optical and nonlinear optical properties of hybrid chalcones: A comparative study. Journal of Molecular Graphics and Modelling 81: 25-31, 2018

The impact of position and number of methoxy group(s) to tune the nonlinear optical properties of chalcone derivatives: a dual substitution strategy. Journal of Molecular Modeling 22(4): 73, 2016

Quantum chemical study of benzimidazole derivatives to tune the second-order nonlinear optical molecular switching by proton abstraction. Physical Chemistry Chemical Physics 12(18): 4791-4799, 2010

Naphthalene diimide cocrystals: A facile approach to tune the optical properties. Dyes and Pigments 113: 318-324, 2015

Electro-optical, nonlinear and charge transfer properties of naphthalene based compounds: A dual approach study. Optik - International Journal for Light and Electron Optics 132: 101-110, 2017

Using end groups to tune the linear and nonlinear optical properties of bis(dioxaborine)-terminated polymethine dyes. Chemphyschem 11(1): 130-138, 2010

A study of third-order nonlinear optical properties for anthraquinone derivatives. Dyes and Pigments 56(2): 145-149, 2003

Synthesis and Study of Novel Benzothiazole Derivatives with Potential Nonlinear Optical Properties. Collection of Czechoslovak Chemical Communications 72(8): 1069-1093, 2007

Strong Solvent Effects on the Nonlinear Optical Properties of Z and E isomers from Azo-Enaminone Derivatives. Journal of Physical Chemistry. a 2016, 2016

Theoretical study on the second-order nonlinear optical properties of asymmetric spirosilabifluorene derivatives. Journal of Physical Chemistry. a 110(14): 4817-4821, 2006

Intrinsic defects and their effects on the optical properties in the nonlinear optical crystal CdSiP 2 : a first-principles study. Physical Chemistry Chemical Physics 19(14): 9558-9565, 2017

Theoretical study on electronic spectrum and nonlinear second-order optical properties of 8-hydroxyquinoline and its derivatives. Dongbei Shida Xuebao (Ziran Kexue Ban) 34(4): 54-57, 2002

Theoretical study of heavy-atom tuning of nonlinear optical properties in group 15 derivatives of N,N,N-trimethylglycine (betaine). Dalton Transactions 42(10): 3695-3703, 2013

Computational study of structural, optoelectronic and nonlinear optical properties of dynamic solid-state chalcone derivatives. Journal of Molecular Graphics and Modelling 75: 355-364, 2017

Linear Optical and Third-Order Nonlinear Optical Properties of Some Fluorenyl- and Triarylamine-Containing Tetracyanobutadiene Derivatives. Chemistry 22(29): 10155-10167, 2016