DFT study of effect of substituents on second-order NLO response of novel BODIPY dyes

DFT B3LYP method was employed to calculate the second-order nonlinear optical (NLO) responses of the derivatives of disubstituted seven-vertex cobaltacarborane metallocenyl. The results show that cobaltacarborane metallocenyl plays a pushing/pulling role and a bridge role to transfer electron in these molecules. The five-membered ring of cyclopentadiene is more beneficial to increase second-order NLO response than the five-membered ring composed of two C atoms and three B atoms in cobaltacarborane. Moreover, the second-order NLO response is more powerful when one substituent containing electron donor group and one substituent containing electron acceptor group are located at meta position. Accordingly, among the nine models, model c2 is the optimum model with largest value of βtot. The calculation results also show that cobaltacarborane metallocenyl and ferrocene parts play the same roles to increase second-order NLO response. Thus, cobaltacarborane metallocenyl can be a promising second-order NLO material.

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Second-order NLO responses of two-cavity inorganic electrides Lin@B20H26 (n = 1, 2): evolutions with increasing excess electron number and various B–B connection sites of B20H26

Physical Chemistry Chemical Physics ◽

10.1039/c6cp06649f ◽

2017 ◽

Vol 19 (3) ◽

pp. 2557-2566 ◽

Cited By ~ 8

Author(s):

Nana Ma ◽

Jinjin Gong ◽

Shujun Li ◽

Jie Zhang ◽

Yongqing Qiu ◽

...

Keyword(s):

Second Order ◽

Excess Electron ◽

Electron Number ◽

Nlo Response ◽

Nlo Materials

Inorganic electrides Lin@B20H26 could be NLO materials because of their better performance on the magnitude of β0 and modulation of the NLO response.

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Effect of substituents on 3(S)-amino-1-hydroxy-3,4-dihydroquinolin-2(1H)-one: a DFT study

Theoretical Chemistry Accounts ◽

10.1007/s00214-018-2403-0 ◽

2019 ◽

Vol 138 (1) ◽

Cited By ~ 1

Author(s):

Jerónimo Lira ◽

Diego Valencia ◽

Haruna Barazorda ◽

Jaime Cárdenas-Garcia ◽

Badhin Gómez

Keyword(s):

Dft Study ◽

Effect Of Substituents

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The effect on E-stilbazoles second order NLO response by axial interaction with M(II) 5,10,15,20-tetraphenyl porphyrinates (M=Zn, Ru, Os); a new crystalline packing with very large holes

Inorganica Chimica Acta ◽

10.1016/j.ica.2005.12.056 ◽

2006 ◽

Vol 359 (9) ◽

pp. 3029-3041 ◽

Cited By ~ 31

Author(s):

Elisabetta Annoni ◽

Maddalena Pizzotti ◽

Renato Ugo ◽

Silvio Quici ◽

Tamara Morotti ◽

...

Keyword(s):

Second Order ◽

Nlo Response ◽

Axial Interaction

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Tuning Second-Order Non-linear (NLO) Optical Response of Organoimido-Substituted Hexamolybdates through Halogens: Quantum Design of Novel Organic-Inorganic Hybrid NLO Materials

Australian Journal of Chemistry ◽

10.1071/ch10094 ◽

2010 ◽

Vol 63 (5) ◽

pp. 836 ◽

Cited By ~ 23

Author(s):

Muhammad Ramzan Saeed Ashraf Janjua ◽

Zhong-Min Su ◽

Wei Guan ◽

Chun-Guang Liu ◽

Li-Kai Yan ◽

...

Keyword(s):

Charge Transfer ◽

Phenyl Ring ◽

Density Functional ◽

Organic Ligand ◽

Second Order ◽

Inorganic Hybrid ◽

Nlo Properties ◽

Nlo Response ◽

Non Linear ◽

Nlo Materials

The second-order non-linear optical (NLO) response of organoimido-substituted hexamolybdates has been tuned from 218.61 × 10–30 to 490.10 × 10–30 esu. The dipole polarizabilities and second-order nonlinear optical (NLO) properties of organoimido derivatives of hexamolybdates have been investigated by using the time-dependent density functional response theory (TDDFT). The electron withdrawing ability of F (fluorine) has played an important role in tuning the second-order NLO response in this class of organic-inorganic hybrid compounds; particularly system 6 [Mo6O18(NC16H8F2(CF3)2I)]2– with the static second-order polarizability (βvec ) computed to be 490.10 × 10–30 esu. Thus, our studied systems have the feasibility to be excellent tuneable second-order NLO materials. The analysis of the major contributions to the βvec value suggests that the charge transfer (CT) from POM to organic ligand (D-A) along the z-axis has been enhanced with addition of F atoms at the end phenyl ring which directs head (POM) to tail (fluorinated ring) charge transfer. The computed βvec values have been tuned by incorporation of different halogen atoms at the end phenyl ring of organoimido segment. Furthermore, substitution of two trifluoromethyl (–CF3) groups sideways along with iodine (I) at the terminus of end phenyl ring in the organoimido ligand has a striking influence on tuning the optical non-linearity, as CT from POM to the organoimido ligand was significantly increased. These systematic small changes in molecular composition by substitution of different halogen groups leads to a tuning the NLO response; the so-called ‘ripple effect’ catches this point nicely. Thus, the present investigation provides thought provoking insight into the tuneable NLO properties of organoimido-substituted hexamolybdates.

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Redox and photoisomerization switching of the second-order optical nonlinearity of a tetrathiafulvalene derivative of spiropyran across five states: a DFT study

Physical Chemistry Chemical Physics ◽

10.1039/c2cp23293f ◽

2012 ◽

Vol 14 (15) ◽

pp. 5297 ◽

Cited By ~ 22

Author(s):

Chun-Guang Liu ◽

Xiao-Hui Guan

Keyword(s):

Optical Nonlinearity ◽

Second Order ◽

Dft Study ◽

Tetrathiafulvalene Derivative

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