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

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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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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The role of 5-R-1,10-phenanthroline (R=CH3, NO2) on the emission properties and second-order NLO response of cationic Ir(III) organometallic chromophores

Inorganica Chimica Acta ◽

10.1016/j.ica.2008.03.051 ◽

2008 ◽

Vol 361 (14-15) ◽

pp. 4070-4076 ◽

Cited By ~ 34

Author(s):

Claudia Dragonetti ◽

Stefania Righetto ◽

Dominique Roberto ◽

Renato Ugo ◽

Adriana Valore ◽

...

Keyword(s):

Second Order ◽

Emission Properties ◽

Nlo Response

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A DFT Study on The Two-Dimensional Second-Order Nonlinear Optical (NLO) Response of Terpyridine-Substituted Hexamolybdates: Physical Insight on 2D Inorganic-Organic Hybrid Functional Materials

European Journal of Inorganic Chemistry ◽

10.1002/ejic.201101092 ◽

2011 ◽

Vol 2012 (4) ◽

pp. 705-711 ◽

Cited By ~ 60

Author(s):

Muhammad Ramzan Saeed Ashraf Janjua ◽

Muhammad Amin ◽

Muhammad Ali ◽

Beenish Bashir ◽

Muhammad Usman Khan ◽

...

Keyword(s):

Nonlinear Optical ◽

Functional Materials ◽

Second Order ◽

Dft Study ◽

Two Dimensional ◽

Hybrid Functional ◽

Organic Hybrid ◽

Nlo Response ◽

Physical Insight

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Novel Hybrid Covalent / Ionic Self-Assembly Technique for Improved Second-Order Nonlinear Optical Films

MRS Proceedings ◽

10.1557/proc-708-bb4.4 ◽

2001 ◽

Vol 708 ◽

Author(s):

P. J. Neyman ◽

M. Guzy ◽

S. M. Shah ◽

R.M. Davis ◽

K. E. VanCott ◽

...

Keyword(s):

Self Assembly ◽

Nonlinear Optical ◽

Second Order ◽

Bilayer Thickness ◽

Self Assembled Monolayer ◽

Nlo Response ◽

Optical Films ◽

Polar Orientation ◽

Assembly Technique ◽

Oppositely Charged

ABSTRACTIonically self-assembled monolayer (ISAM) films have been shown to spontaneously produce noncentrosymmetric ordering that gives rise to a substantial second order nonlinear optical (NLO) response. Typically, the ISAM films for NLO response are an assemblage of bilayers of oppositely charged polymers whose thickness can be controlled through variation of pH and ionic strength of the immersion solutions. Here, we investigate the effects of replacing the NLO-active polymer layers with layers of monomeric chromophores containing ionic and covalent bonding sites. Films fabricated exclusively using polyelectrolytes contain some fraction of both randomly oriented and anti-parallel oriented chromophores. We have examined the incorporation of monomeric chromophores into ISAM films in order to increase the net polar orientation of the chromophores and reduce bilayer thickness.

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