Characterization and Density Functional Theory Optimization of a Simultaneous Binder (FSG-XO) of Two Different Species Exploiting HOMO-LUMO Levels: Photoelectronic and Analytical Applications

A cost-time effective mesoporous ion-exchange material (FSG-XO) has been synthesized by immobilizing xylenol orange on functionalized silica gel. Its spatially separated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) have been used for the simultaneous sorption of two different metal centers at their respective high and low oxidation states. The characterization of its corresponding nanomaterial, {Si-[OSi](p=2-4)[OH](m=2-0) xH(2)O}(n)[-Si(CH3)(2)-NH-C6H4-N=N-XO](4) has been assessed by a set of sophisticated analysis. FSG-XO possesses high SA(BET) (346.22 m(2)/g), PV (0.431549 cm(3)/g), uniform pore size (width, 47.1; and diameter, 50.3 nm), high chemical (4 M HNO3) and thermal stability (140 degrees C), high level of reusability (<1000 cycles), high BTC (240 mu M g(-1)) and high PF (111). The spatially well separated (931.6 pm) HOMO (-6.1631 eV)-LUMO (4.2795 eV) with a band gap of 10.44 eV denies any sort of charge recombination and proves its utility as a light emitting diode source and it shows its applicability as good donor acceptor organic electronic device. The extractor exhibits its outstanding performance in binding molecular I-2 at its LUMO and enhances its breakthrough capacity by the same amount as obtained after the full saturation of HOMO by an electrophile (Zn(II)).