Efficient Multifunctional Materials Research Articles

Investigating the influence of oxygen-functionalized graphene nanosheets as an efficient multifunctional material for supercapacitor and electrocatalytic water splitting applications

Graphene oxide (GO) has received great research attention to develop its efficiency in electrochemical applications, particularly supercapacitor (SC) and water splitting systems. However, the presence of various oxygen moieties in GO drastically reduces the utilization of the material for commercial usages. In this work, we demonstrate the use of different sources to reduce graphene oxide (GO) nanosheets. The partially reduced GO not only improves the electronic conductivity but also boosts the interaction between the sp2- and sp3-hybridized carbon atoms. Benefiting from the partial reduction process, RGO is applied for the SC test in the three-electrode system and reveals a specific capacitance of 151.1 F g−1 at 1 A g−1 with a long cycle life. Furthermore, the asymmetric solid-state device can also be constructed from an M-GO cathode with an activated carbon anode, which displays a specific capacitance of 54.4 F g−1 at 1 A g−1, with a maximum energy density of 19.3 W h kg−1. Besides, the electrochemical water splitting performance of the partially reduced GO in KOH solution was also explored, confirming the effectiveness of the reduction process. This work highlights the successful preparation of RGO nanosheets, which may open a new route to constructing high-performance energy storage and conversion devices.

Decoration of viscose fibers with silver nanoparticle-based titanium-organic framework for use in environmental applications.

To effectively remove pharmaceuticals, nitroaromatic compounds, and dyes from wastewater, an efficient multifunctional material was created based on silver nanoparticles (Ag) and MIL-125-NH2 (MOF) immobilized on viscose fibers (VF) as a support substrate. Firstly, silver nanoparticles (Ag) were immobilized on the surface of viscose fibers (VF) via in situ synthesis using trisodium citrate (TSC) as a reducing agent to create (VF-Ag). Then, VF and VF-Ag were decorated with the titanium metal-organic framework MIL-125-NH2 (MOF) to create VF-MOF and VF-Ag-MOF. The influence of VF-Ag, VF-MOF, and VF-Ag-MOF on the sonocatalytic or sonophotocatalytic degradation of sulfa drugs was investigated. The results show that VF-Ag-MOF showed excellent sonocatalytic and sonophotocatalytic activity towards the degradation of sulfa drugs compared to VF-Ag and VF-MOF. Furthermore, sonophotodegradation showed a dramatic enhancement in the efficiency of degradation of sulfa drugs compared to sonodegradation. The sonophotodegradation degradation percentage of sulfanilamide, sulfadiazine, and sulfamethazine drugs in the presence of VF-Ag-MOF was 65, 90, and 95 after 45min of ultrasonic and visible light irradiation. The catalytic activity of VF-Ag, VF-MOF, and VF-Ag-MOF was evaluated through the conversion of p-nitrophenol (4-NP) to p-aminophenol (4-AP). The results demonstrate that VF-Ag-MOF had the highest catalytic activity, followed by VF-Ag and VF-MOF. The conversion percentage of 4-NP to 4-AP was 69%. The catalytic or photocatalytic effects of VF-Ag, VF-MOF, and VF-Ag-MOF on the elimination of methylene blue (MB) dye were investigated. The results demonstrate that VF-Ag-MOF showed high efficiency in removing the MB dye through the reduction (65%) or photodegradation (71%) after 60min. VF-Ag-MOF composites structure-activity relationships represent that doping within silver NPs enhanced the photocatalytic activity of MIL-125-NH2, which could be explained as follows: (i) Due to the formation of a Schottky barrier at the junction between MIL-125-NH2 and Ag NPs, the photogenerated electrons in the conduction band of MIL-125-NH2 were supposed to be quickly transferred to the valence band of the Ag NPs, and subsequently, the electrons were transferred to the conduction band of Ag NPs. This considerable electron transferring process, which is reported as Z scheme heterojunction, can efficiently suppress the recombination of electron/hole pairs in VF-Ag-MIL-125-NH2 composites. (ii) Sufficient separation between the photogenerated charge carriers (holes and electrons) and avoiding their recombination enhanced the photocatalytic activity of composites.

A Route to Complex Materials Consisting of Multiple Crystalline Phases Ir‐Ru‐IrxRu1‐xO2 as Multifunctional Electrocatalysts

AbstractThe synthesis of catalytic materials containing active sites of various oxidation states (metal, oxide, etc.) for the dual use in reduction and oxidation reactions remains challenging because most of the reported methods for the metallic state are often incompatible with those for the oxide state. A new methodology is reported for the synthesis of a library of bimetallic metal‐oxide materials containing three crystalline phases Ir‐Ru‐IrxRu1‐xO2 by combining the calcination under air and the polymerization of aniline in the presence of IrCl3 and RuCl3 precursors. Morphology, structure, and surface oxidation state studies (XRD, SEM/EDX, S/TEM, XPS) confirm the hypothesis that IrCl3 evolves to Ir while RuCl3 evolves to RuO2 during the calcination under air. An Ir:Ru atomic ratio of 50:50 can be converted into a heterogeneous nanostructure composed of Ir, Ru, and IrxRu1‐xO2 to date, with remarkable catalytic activity for both hydrogen evolution reaction (HER) with a small overpotential of 40 mV and oxygen evolution reaction (OER) with a small overpotential of 290 mV at the metric current density of 10 mA cm−2 in 0.5 m H2SO4. The results can serve as a platform for the development of efficient multifunctional materials for practical use in both catalytic oxidation and reduction reactions.

2D-Ti3C2Tx MXene-supported Cu2S nanoflakes for supercapacitors and electrocatalytic oxygen evolution reaction

Recently, the design of efficient multifunctional materials for supercapacitors and oxygen evolution reaction (OER) has become imperative in the field of energy storage and conversion.

Characterization of multifunctional solution-processed Sn1-xZnxS nanostructured thin films for photosensitivity and photocatalytic applications

Zinc (Zn) doped/substituted Tin(II) sulfide (SnS) is one of the most important semiconductors for optoelectronic, photocatalytic, and gas-sensing applications. Herein, an ultra-fast, highly efficient and room temperature operated photocatalyst degrading powerful organic dyes under direct exposure to the UV–Vis/Sun-light and photo sensor based on Sn1-xZnxS (x = 0.00–0.20) nanostructured thin films were fabricated for the first time by using facile solution process. Compared to the SnS the crystallite/grain size, absorption, active surface area, absorption/reflectivity intensity, photoluminescence, and electrical conductivity of the Sn1-xZnxS thin films were improved considerably at a certain substitution level of Zn (at. %1) according to XRD, SEM, XPS, Raman, UV–Vis spectroscopy, Photoluminescence (PL), and electrical analysis. Amongst all, the Sn0.99Zn0.01S exhibits the highest photocatalytic efficiency (100% for 25 min) for degradation of MB at pH = 11 under sunlight at room temperature, which is higher than the most reported efficient photocatalyst based on SnS thin films whilst it shows 97% photocatalytic efficiency under the UV–Vis-light (at pH = 4, for 210 min) according to photocatalytic measurements. The observed highest values have been attributed to the synergic effect of pH and the highest crystallite size of the photocatalyst. Moreover, the Sn0.99Zn0.01S film sample also has the highest photosensitivity response (225%) with a decay time of 1.06 s amongst all the SnS and Zn-substituted SnS thin films due to having higher crystallite size and hence having more active crystallite site for the other Zn-substitution levels. These outcomes make the Zn-substituted SnS thin films promising and highly efficient multifunctional materials for photocatalytic, photosensitivity, and optoelectronic applications.

Imparting Multifunctionality in Zr-MOFs Using the One-Pot Mixed-Linker Strategy: The Effect of Linker Environment and Enhanced Pollutant Removal.

The development of mixed-linker metal-organic frameworks (MOFs) is an efficient strategy to improve the performance of MOFs. Herein, we successfully integrate tetrakis(4-carboxyphenyl)porphyrin (TCPP) into different Zr-MOFs via a facile one-pot solvothermal synthesis while preserving the integrity of their frameworks. The functional groups, length of primary linkers, and the inner pore structure significantly affected the properties of the synthesized TCPP@MOFs, such as surface area, average pore size, and 1O2 productivity. Among them, TCPP@PCN-777 demonstrated the largest surface area (2386 cm2/g, as measured by N2 uptake) and the highest 1O2 generation rate (1.15 h-1, [1O2]ss = 2.66 × 10-12 M) under irradiation. The TCPP loading was also shown to affect the crystal phase, morphology, surface area, and photochemical properties of the synthesized MOFs. Therefore, TCPP@PCN-777s with various TCPP loadings were synthesized to investigate the optimum loading. The optimized TCPP@MOF, TCPP@PCN-777-30, was evaluated for its removal of model contaminant ranitidine (RND) through both adsorption and photodegradation. TCPP@PCN-777-30 showed a higher adsorption capacity toward RND than both the parent MOF (PCN-777) and commercially available activated carbon, and effectively degraded RND in aqueous solution (>99% photodegradation in 1 h). With irradiation, TCPP@PCN-777-30 showed a minimal loss in adsorption efficiency over four consecutive treatment cycles, confirming the reusability of the material enabled through the incorporation of TCPP into the MOF structure. This work not only developed an efficient multifunctional material for environmental remediation but also forwarded knowledge on the effect of linker environment (i.e., functional groups, framework structure, and linker ratio) on the properties of TCPP@MOFs to guide future research on mixed-linker MOFs.

Ultrafine platinum nanoparticles supported on N,S-codoped porous carbon nanofibers as efficient multifunctional materials for noticeable oxygen reduction reaction and water splitting performance.

The design of highly active, stable and durable platinum-based electrocatalysts towards the oxygen reduction reaction (ORR), oxygen evolution reaction (OER), hydrogen evolution reaction (HER), and hydrogen adsorption has a high and urgent demand in fuel cells, water splitting and hydrogen storage. Herein, ultrafine platinum nanoparticles (Pt NPs) supported on N,S-codoped porous carbon nanofibers (Pt–N,S-pCNFs) hybrids were prepared through the electrospinning method coupled with hydrothermal and carbonation processes. The ultrafine Pt NPs are sufficiently dispersed and loaded on pCNFs and codoped with N and S, which can improve oxygen adsorption, afford more active sites, and greatly enhance electron mobility. The Pt–N,S-pCNFs hybrid achieves excellent activity and stability for ORR with ∼70 mV positive shift of onset potential compared to the commercial Pt/C-20 wt% electrocatalyst. The long-term catalytic durability with 89.5% current retention after a 10 000 s test indicates its remarkable ORR behavior. Pt–N,S-pCNFs also exhibits excellent HER and OER performance, and can be used as an efficient catalyst for water splitting. In addition, Pt–N,S-pCNFs exhibits an excellent hydrogen storage capacity of 0.76 wt% at 20 °C and 10 MPa. This work provides novel design strategies for the development of multifunctional materials as high-performance ORR catalysts, water splitting electrocatalysts and hydrogen storage materials.

Multifunctional Materials Serving as Efficient Non‐Doped Violet‐Blue Emitters and Host Materials for Phosphorescence

Efficient multifunctional materials acting as violet-blue emitters, as well as host materials for phosphorescent OLEDs, are crucial but rare due to demand that they should have high first singlet state (S1 ) energy and first triplet state (T1 ) energy simultaneously. In this study, two new violet-blue bipolar fluorophores, TPA-PI-SBF and SBF-PI-SBF, were designed and synthesized by introducing the hole transporting moiety triphenylamine (TPA) and spirobifluorene (SBF) unit that has high T1 into high deep blue emission quantum yield group phenanthroimidazole (PI). As the results, the non-doped OLEDs based on TPA-PI-SBF exhibited excellent EL performance with a maximum external quantum efficiency (EQEmax ) of 6.76 % and a violet-blue emission with Commission Internationale de L'Eclairage (CIE) of (0.152, 0.059). The device based on SBF-PI-SBF displayed EQEmax of 6.19 % with CIE of (0.159, 0.049), which nearly matches the CIE coordinates of the violet-blue emitters standard of (0.131, 0.046). These EL performances are comparable to the best reported non-doped deep or violet-blue emissive OLEDs with CIEy<0.06 in recent years. Additionally, the green, yellow and red phosphorescent OLEDs with TPA-PI-SBF and SBF-PI-SBF as host materials achieved a high EQEmax of about 20 % and low efficiency roll-off at the ultra-high luminance of 10 000 cd m-2 . These results provided a new construction strategy for designing high-performance violet-blue emitters, as well as efficient host materials for phosphorescent OLEDs.

1-Naphthols as components for multifunctional material systems (MFMS): the molecular modeling approach

Increasing research interests have been paid to developing efficient multifunctional material systems (MFMS) by using various composite materials, owing to their useful properties and good stability. Here, we systematically studied 1-naphthols, especially how the type and position of a substituent influence the reactivity and properties, using different electron-directing groups. During computations, important preparation guidelines for thiol derivatives of 1-naphthol were obtained. It is very interesting to note that some molecules could exhibit intramolecular O–H–O interactions. Careful theoretical investigation reveals that all the tested compounds are stable and the molecules with substituents in positions 4 and 8 are the least reactive. It is also worth noting that for the stability and polarizability tensor values, it is more favorable when both substituents are in the same benzene ring. Among tested 1-naphthols, the greatest values of alpha, beta, and gamma are more than 5, 60, and 110 times better respectively, than in the urea molecule; the change of electron-withdrawing group (EWG) to electron-donating group (EDG) increases NLO effects. This study provided a new scope of 1-naphthols applicability by using them as anti-corrosion materials and as very good materials for NLO devices due to the high stability of the aromatic structure coupled with polarity given by the substituents. Also, the understanding of IR vibrations for more complex organic compounds with thiol substituent has been improved.

N-doped carbon dots modified with the epithelial cell adhesion molecule antibody as an imaging agent for HepG2 cells using their ultra-sensitive response to Al3+

Carbon dots (CDs) are emerging as an ideal multifunctional materials due to their ease of preparation and excellent properties in medical imaging technology, environmental monitoring, chemical analysis and other fields. N-doped CDs modified with the epithelial cell adhesion molecule antibody (anti-EpCAM-NCDs) were synthesized in an ingenious and high-output approach. Due to the fluorescence enhancement effect of the introduced N atoms, the obtained anti-EpCAM-NCDs exhibited a strong green emission with an absolute quantum yield of up to 32.5%. Anti-EpCAM-NCDs have immunofluorescent properties and an active targeting function. The fluorescence effect and fluorescence quenching of anti-EpCAM-NCDs are used to image cells and detect Al3+, respectively. Experimental results show that this probe exhibited a wide linear response to Al3+ over a concentration range of 0−100 μM with a detection limit and quantification limit of 3 nM and 6 nM, respectively. Significantly, anti-EpCAM-NCDs, which have negligible cytotoxicity, excellent biocompatibility and high photostability, could be used for the intracellular imaging of HepG2 cells and the detection of Al3+ in environmental and biological samples. As an efficient multifunctional material, anti-EpCAM-NCDs hold great promise for a number of applications in biological systems.

Exploration of optoelectronic, nonlinear and charge transport properties of hydroquinoline derivatives by DFT approach

Abstract Present investigation deals with an in depth study of three compounds including 4-(4-chlorophenyl)-8-methyl-2-oxo- 1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile (1), 4-(4-bromophenyl)-8-methyl-2-oxo-1,2,3,4,4a,5,6,7-octahydroquinoline-3- carbonitrile (2) and 8-methyl-2-oxo-4-(thiophen-2-yl)-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile (3) with respect to their structural, electronic, optical and charge transport properties. The ground and excited states geometries were optimized by density functional theory (DFT) and time dependent DFT, respectively. To rationalize the adopted methodology, the calculated geometrical parameters at ground state were compared with the experimental crystal structures. Several quantum chemical insights including the analysis of frontier molecular orbitals (FMOs), total/partial density of states (T/PDOS), molecular electrostatic potentials (MEP), local and global reactivity descriptors revealed that the studied compounds would be efficient multifunctional materials. The absorption wavelengths as well as their major transitions were thoroughly studied at TD-B3LYP/6-31G** level of theory. The smaller hole reorganization energies indicate that all these compounds might show better hole transport tendency. The anionic geometry relaxation of compound 2 is larger than the cationic form which leads to higher electron reorganization energy revealing the reduction of electron charge transport as compared to the hole.

A 1,8-naphthalimide-[12]aneN3 derivative for efficient Cu2+ recognition, lysosome staining and siRNA delivery

Development of multifunctional compounds as both fluorescence probes and non-viral vectors is still difficult till date. It is necessary to overcome many hurdles such as the balance of hydrophilic and hydrophobic moieties, binding affinity between multifunctional compound and targeting substrate, the cytotoxicity of multifunctional compound, and so on. In this work, the performances of compound 1 on Cu2+ recognition, lysosome staining and siRNA (small interfering RNA) delivery were investigated. It was found that compound 1 exhibited high selectivity and sensitivity toward Cu2+ in aqueous solutions. The fluorescence emission of 1 was quenched by a factor of 42-fold in the presence of Cu2+ ions. Even in the common pure organic solutions, still more than 8-fold fluorescence quenching was achieved. Due to its high sensitivity to the pH, the complex of 1-Cu was also successfully applied in selective staining of lysosome in HeLa cells. Furthermore, cellular uptake experiment revealed that compound 1 showed good RNA delivery ability in HeLa, HepG2, U2Os and MC3T3-E1 cells, and its performance was better than commercial agents lipofectamine 2000 and 25 kDa PEI (Polyethylenimine). The RNA interference effect mediated by compound 1 was further evaluated by real-time fluorescent quantitative PCR experiment. Compound 1 showed much higher transfection efficacy than lipofectamine 2000 in MC3T3-E1 cells. Our study demonstrated that 1,8-naphthalimide- [12]aneN3 compound 1 with low cytotoxicity, high specificity towards Cu2+ and lysosome, high transfection efficacy, and low cost is an efficient multifunctional material both in molecular recognition and gene delivery.

Development of Red Mud Coated Catalytic Filter for NOx Removal in the High Temperature Range of 300–450 °C

The red mud (RM) coated catalytic filter was developed as efficient multifunctional material to simultaneously remove NOx and dust in the high temperature range of 300–450 °C, which exhibits excellent deNOx activity/durability as well as low pressure drop with more than 80% NO conversion in the presence of H2O/SO2. The performance of the RM coated catalytic filter is obviously superior to that of the reference samples of V–W–Ti and Fe–Ti based filter. The multiple characterization data (including XRD, XRF, BET, SEM, TPX and LPSA) reveals the amorphous state of the RM catalyst with high dispersity of Fe active sites accounts for the high adsorption capacity of NH3 and thus excellent deNOx performance. Moreover, the prepared colloidal RM slurry is very uniform and stable with the smallest average particle size, which reduces the blocking up of the channel of filter and facilitates the decrease of pressure drop as well as the improvement of deNOx activity. The excellent deNOx performance, low pressure drop together with the low cost make the RM coated catalytic filter to be promising application prospect for purification of the high-temperature flue gas with high content of dust such as in cement and glass furnaces. The preparation of RM catalytic filter and the comparison of SCR performance between three kinds of catalytic filters.

Acoustic and Thermal Properties of Polypropylene Carpets: Effect of Pile Length and Loop Density

Sound control in office and living environments is cruical for creating a peaceful and relaxing occupation for individuals. Improvement of sound absorption properties of textile materials used in architectural structures has become an issue of importance. The study here is focused on acoustic characterization of polypropylene carpets used in the indoor environments. Due to growing interest in mass, volume and cost efficient multifunctional materials, additionally thermal conductivity of the carpets have been studied. Polypropylene carpet samples were prepared with four different pile length and two different loop density parameters. It has been observed that loop density and pile length parameters affect thermal properties and sound absorption rates all frequency ranges. Anova analysis for sound absorption revealed that the combined effect of loop density and pile length parameters is evident in the mid-to-high frequency ranges.

An efficient multi-functional material based on polyether-substituted indolocarbazole for perovskite solar cells and solution-processed non-doped OLEDs

A multi-functional material is demonstrated, and it simultaneously improves the efficiency of PSCs and emits bright light for solution-processed non-doped OLEDs.

Size controlling preparation, adsorption and catalytic properties of silica microspheres

The size-controlled silica microspheres were prepared by a facile method and the growth mechanism was simply studied. The as-prepared samples were characterized by scanning electron microscopy and transmission electron microscopy. The CO2 adsorption behaviors and methane catalytic oxidation were also measured. The results show that the as-prepared silica is perfect sphere, and the particle size can be controlled by adding tartaric acid. Spherical silica and sphere/tube(rod)-shaped silica were obtained by adjusting reaction time. Silica microspheres with uniform size exhibit high capacity of CO2 adsorption, while others with wide size-distribution exhibit excellent catalytic performance, suggesting it is an effective method by regulating size to utilize its advantages selectively. Therefore, it will be an ideal strategy to develop the efficient multifunctional materials by a facile route.

Overview on Biobased Building Material made with plant aggregate

Global warming, energy savings, and life cycle analysis issues are factors that have contributed to the rapid expansion of plant-based materials for buildings, which can be qualified as environmental-friendly, sustainable and efficient multifunctional materials. This review presents an overview on the several possibilities developed worldwide about the use of plant aggregate to design bio-based building materials. The use of crushed vegetal aggregates such as hemp (shiv), flax, coconut shells and other plants associated to mineral binder represents the most popular solution adopted in the beginning of this revolution in building materials. Vegetal aggregates are generally highly porous with a low apparent density and a complex architecture marked by a multi-scale porosity. These geometrical characteristics result in a high capacity to absorb sounds and have hygro-thermal transfer ability. This is one of the essential characteristics which differ of vegetal concrete compared to the tradition mineral-based concretes. In addition, the high flexibility of the aggregates leads to a non-fragile elasto-plastic behavior and a high deformability under stress, lack of fracturing and marked ductility with absorbance of the strains ever after having reached the maximum mechanical strength. Due to the sensitivity to moisture, the assessment of the durability of vegetal concrete constitutes one of the next scientific challenging of bio-based building materials.

Overview on Biobased Building Material made with plant aggregate

Global warming, energy savings, and life cycle analysis issues are factors that have contributed to the rapid expansion of plant-based materials for buildings, which can be qualified as environmental-friendly, sustainable and efficient multifunctional materials. This review presents an overview on the several possibilities developed worldwide about the use of plant aggregate to design bio-based building materials. The use of crushed vegetal aggregates such as hemp (shiv), flax, coconut shells and other plants associated to mineral binder represents the most popular solution adopted in the beginning of this revolution in building materials. Vegetal aggregates are generally highly porous with a low apparent density and a complex architecture marked by a multi-scale porosity. These geometrical characteristics result in a high capacity to absorb sounds and have hygro-thermal transfer ability. This is one of the essential characteristics which differ of vegetal concrete compared to the tradition mineral-based concretes. In addition, the high flexibility of the aggregates leads to a non-fragile elasto-plastic behavior and a high deformability under stress, lack of fracturing and marked ductility with absorbance of the strains ever after having reached the maximum mechanical strength. Due to the sensitivity to moisture, the assessment of the durability of vegetal concrete constitutes one of the next scientific challenging of bio-based building materials.

Efficient piezochromic luminescence from tetraphenylethene functionalized pyridine-azole derivatives exhibiting aggregation-induced emission

In this work, three tetraphenylethene-functionalized pyridine-azole derivatives were successfully synthesized and characterized. Their photophysical properties in both solution and solid-state were investigated systematically. All luminogens are almost non-emissive in solution but highly emissive in the aggregated states, showing aggregated-induced emission. Importantly, their crystalline aggregates exhibit effective piezochromism with high contrast in both emission color and intensity. The emission color between blue and green can be reversibly and quickly switched by a grinding-heating process several times without any deterioration. The experimental data clearly demonstrate that the interconversion between crystalline and amorphous states is response for the present piezochromism. Non-doped electroluminescence devices using the dyes as light-emitting layers were fabricated. The devices display a peak current efficiency of 2.3 cd A−1 and power efficiency of 2.0 lm W−1, respectively. The obtained results will be useful in designing new efficient multifunctional materials and enriching piezochromic luminescent systems as well.

Push–pull effect on the electronic, optical and charge transport properties of the benzo[2,3-b]thiophene derivatives as efficient multifunctional materials

In the present study new derivatives have been designed by bridge elongation and push–pull strategy from 4,6-di(thiophen-2-yl)pyrimidine with the aim to enhance electronic and charge transport properties. Density Functional Theory and Time Dependent Density Functional Theory have been applied to optimize the ground and excited state geometries, respectively. The absorption and emission wavelengths have been computed at TDB3LYP/6-31G**, TDLC-BLYP/6-31G**, TDM05/6-31G** and TDM052X/6-31G** level of theories, then discussed and compared with available experimental data. The vertical and adiabatic ionization potentials (IPa/v), vertical and adiabatic electron affinities (EAa/v), hole and electron reorganization energies (λ (h)/(e)) have been calculated. The effect of bridge, electron activating groups and electron deactivating groups has been studied. The B3LYP functional is better to reproduce the experimental data than the LC-BLYP, M05 and M052X. The substituent effect has also been investigated on the IP, EA, λ (h) and λ (e) by plotting these values as a function of Hammett constants. The structure–property relationship has been discussed intensively.