A Quantum Chemical Study of the Structure, Bonding Characteristics and Nonlinear Optical Properties of Aryloxido and Salicylaldehydo Derivatives of [XW5O18]3– (X = Zr or Ti)

Zhuang, Jia; Yan, Likai; Su, Zhong‐Min

doi:10.1002/ejic.200900011

Cited by 24 publications

(5 citation statements)

References 32 publications

(40 reference statements)

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“…Continued attention has been paid to organoimido and other derivatives of hexamolybdates for which remarkably large second-order nonlinear optical properties have been predicted in some cases. [176][177][178][179][180] These theoretical studies provide insight into the electronic structure as well as in the origin of NLO properties of POM hybrids 181 and they could help design high-performance materials.…”

Section: Photocatalystsmentioning

confidence: 99%

Functionalization and post-functionalization: a step towards polyoxometalate-based materials

et al. 2012

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Polyoxometalates (POMs) have remarkable properties and a great deal of potential to meet contemporary societal demands regarding health, environment, energy and information technologies. However, implementation of POMs in various functional architectures, devices or materials requires a processing step. Most developments have considered the exchange of POM counterions in an electrostatically driven approach: immobilization of POMs on electrodes and other surfaces including oxides, embedding in polymers, incorporation into Layer-by-Layer assemblies or Langmuir-Blodgett films and hierarchical self-assembly of surfactant-encapsulated POMs have thus been thoroughly investigated. Meanwhile, the field of organic-inorganic POM hybrids has expanded and offers the opportunity to explore the covalent approach for the organization or immobilization of POMs. In this critical review, we focus on the use of POM hybrids in selected fields of applications such as catalysis, energy conversion and molecular nanosciences and we endeavor to discuss the impact of the covalent approach compared to the electrostatic one. The synthesis of organic-inorganic POM hybrids starting from bare POMs, that is the direct functionalization of POMs, is well documented and reliable and efficient synthetic procedures are available. However, as the complexity of the targeted functional system increases a multi-step strategy relying on the post-functionalization of preformed hybrid POM platforms could prove more appealing. In the second part of this review, we thus survey the synthetic methodologies of post-functionalization of POMs and critically discuss the opportunities it offers compared to direct functionalization.

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Section: Photocatalystsmentioning

confidence: 99%

Functionalization and post-functionalization: a step towards polyoxometalate-based materials

et al. 2012

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“…With the aim of designing new POM-based molecular NLO materials, Su and co-workers have extensively investigated the NLO response for [Mo 6 O 19 ] 2À and several organoimido derivatives using TDDFT. [196][197][198][199][200][201][202][203][204] The analysis of the bonding character between organoimido and [Mo 6 O 19 ] 2À shows that a strong MoRN bond is formed 110 resulting in a strong electronic communication between the two units. Organic compounds with NLO properties are, in general, constituted by donor (D) and acceptor units linked via a conjugated bridge (D-p-A).…”

Section: Miscellaneous Reactionsmentioning

confidence: 99%

Structure, properties and reactivity of polyoxometalates: a theoretical perspective

et al. 2012

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In the thematic review dedicated to polyoxometalate (POM) chemistry published in Chemical Reviews in 1998, no contribution was devoted to theory. This is not surprising because computational modelling of molecular metal-oxide clusters was in its infancy at that time. Nowadays, the situation has completely changed and modern computational methods have been successfully applied to study the structure, electronic properties, spectroscopy and reactivity of POM clusters. Indeed, the progress achieved during the past decade has been spectacular and herein we critically review the most important papers to provide the reader with an almost complete perspective of the field.

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“…The organo-imido group chemically bonded to POM (particularly with Lindquist structure) can produce outstanding NLO compounds because of robust d-piinteractions between unfixed π electron cloud of organic segment and unoccupied d-orbitals of metallic cage (POM). [35][36][37][38][39][40][41] After the premier work by Yan et al, [42] several findings have been done to expand the understanding of NLO properties of POM-based hybrid networks. [43][44][45][46][47][48] Study on the NLO response of such sort of materials has put up remarkable development in advanced fields of scientific innovations.…”

Section: Introductionmentioning

confidence: 99%

Computationally assisted design and prediction of remarkably boosted NLO response of organoimido‐substituted hexamolybdates

Haroon

Janjua

2022

J of Physical Organic Chem

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In recent years, nonlinear optical (NLO) molecular material networks/frameworks have shown attractive application prospects in modern laser technology, data storage components, optical communication, and digital processing. Finding new and novel materials with excellent nonlinear optical properties has become an attractive research topic in the field of nonlinear optics. Herein, DFT calculations have been performed on hybrid organic‐inorganic composite push‐pull systems based on polyoxometalates (POMs). Systems (DPA1‐DPA4) are theoretically analyzed to study the second‐order NLO response and have been compared with reference compound. The effect of four substituent groups on NLO properties has been investigated. Based on optimized geometric configurations, dipole polarizability(α), first‐order hyperpolarization(β), transition energy (E), oscillation frequency (ƒ), and HOM0 (highest occupied molecular orbital)‐LUM0 (lowest unoccupied molecular orbital) analysis have been performed. All the studied systems possess significantly large second‐order polarizability and proven to be excellent nonlinear optical hybrid composite materials. The asymmetric polarization of charges caused by D‐π‐A combination in our studied systems is accountable for the improvement of nonlinear optical activity of these push‐pull compounds. POM cluster/cage is behaving as an electron donor, whereas charge transfer has been observed in the direction of chain length. On the bases of the electron donor and electron acceptor ability of these substituent groups, substantial influence on NLO response and charge transfer characteristics has been identified. Our studied systems are efficient NLO materials and will be helpful for the synthetic chemists to produce effective hybrid composites.

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A Quantum Chemical Study of the Structure, Bonding Characteristics and Nonlinear Optical Properties of Aryloxido and Salicylaldehydo Derivatives of [XW₅O₁₈]^3– (X = Zr or Ti)

Cited by 24 publications

References 32 publications

Functionalization and post-functionalization: a step towards polyoxometalate-based materials

Functionalization and post-functionalization: a step towards polyoxometalate-based materials

Structure, properties and reactivity of polyoxometalates: a theoretical perspective

Computationally assisted design and prediction of remarkably boosted NLO response of organoimido‐substituted hexamolybdates

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