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351.
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353.
Timothy Clark Jayaraman Chandrasekhar Günther W. Spitznagel Paul Von Ragu Schleyer 《Journal of computational chemistry》1983,4(3):294-301
The relatively small diffuse function-augmented basis set, 3-21+G, is shown to describe anion geometries and proton affinities adequately. The diffuse sp orbital exponents are recommended for general use to augment larger basis sets. 相似文献
354.
Two-photon conductivity in GaAs and CdS0·5Se0·5 were investigated with modelocked Nd:glass laser pulse excitation, with a view to determine their suitability for picosecond pulsewidth measurement. The contrast ratio using GaAs as twophoton conductor was 1.8 and it increased to 2.4 when CdS0·5Se0·5 was used. The improved contrast ratio in the case of CdS0·5Se0·5 was partly due to the improved resolution of the crystal (2 ps) and partly due to the extended square-law region. 相似文献
355.
Activation of imide carbonyl group with trifluoromethanesulfonic acid facilitates the intramolecular cyclization of phenethylphthalimides to give a fused isoindoloisoquinolinone skeleton. The first one pot regioselective synthesis of isoindoloisoquinolinone alkaloid (±)-nuevamine has been successfully executed using this methodology. 相似文献
356.
Jayabharathi J Thanikachalam V Jayamoorthy K Perumal MV 《Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy》2011,79(1):6-16
A group of novel Schiff base derivatives were synthesized and characterized by NMR spectra, X-ray, mass and CHN analysis. An excited state intramolecular proton transfer (ESIPT) process in hydroxy Schiff base (SB4) has been studied using emission spectroscopy and it was detected that the two distinct ground state isomers of I and II are responsible for the emission. The comparison of the emission wavelength in hydrocarbon solvent strongly supports that trans enol form predominates over the cis enol form for Schiff base (SB4). With increasing base concentration of the solutions of hydroxy substituted Schiff bases (SB4 and SB5), two isobestic points are found which confirm the equilibrium among the trans enol form, anion and the cis enol form. The fluorescence of (SB4) quenched markedly with the gradual addition of Cu(2+) but the fluorescence properties of (SB5) was influenced by other metal ions. Therefore Schiff base (SB5) can be used as a new fluorescence sensor to detect the quantity of Cu(2+) ion in any sample solution depending on the relative intensity change. DFT calculations on energy, dipole moment, charge distribution of the rotamers in the ground and excited states of the Schiff base derivatives were performed and discussed. PES calculation indicates that the energy barrier for the interconversion of two rotamers is too high in the excited state than the ground state. 相似文献
357.
Jayabharathi J Thanikachalam V Srinivasan N Jayamoorthy K 《Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy》2011,83(1):329-336
Some novel imidazole derivatives were developed as highly sensitive chemisensors for transition metal ions. A prominent fluorescence enhancement was found in the presence of transition metal ions such as Hg(2+), Pb(2+), Cu(2+), Zn(2+), Co(2+) and Fe(2+) and this was suggested to result from the suppression of radiationless transitions from the n-π* state in the chemisensors. By DFT calculation HOMO-LUMO energies were calculated, the electric dipole moment (μ) and the hyperpolarizability (β) of the investigated molecules have been studied experimentally and also theoretically. These synthesized molecules were found to have microscopic non-linear optical (NLO) behaviour with non-zero tensor components. 相似文献
358.
Jayabharathi J Thanikachalam V Perumal MV Srinivasan N 《Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy》2011,79(1):236-244
Novel donor imidazole derivative, 2-(1-phenyl-1H-imidazo [4,5-f][1,10]phenanthrolin-2-yl)-phenol (PIPP) was screened as highly sensitive chemisensor for transition metal ions and it can be used as a "multi-way" optically switchable material. Solvatochromic effects on the fluorescence behaviour of PIPP were studied in different solvents. The fluorescence of PIPP was highly sensitive to both the polarity as well as protic nature of the solvent. Fluorescence (Forster) resonance energy transfer (FRET) process from PIPP to a potent bioactive indoloquinolizine molecule was studied and it is argued that long-range dipole-dipole interaction is operating for the energy transfer mechanism. The energy transfer efficiency (E) and the distance between the acceptor and the donor (r(0)) have been determined. 相似文献
359.
Improved efficiencies of hybrid organic light‐emitting diodes using efficient electron injection layer 下载免费PDF全文
Jayaraman Jayabharathi Pavadai Nethaji Venugopal Thanikachalam Palanivel Jeeva Ramaiyan Ramya 《Journal of Physical Organic Chemistry》2018,31(6)
Hybrid organic‐inorganic light‐emitting diodes were developed with pristine ZnO (2.0 wt%) and Cu‐doped ZnO (2.0 wt%) as electron injection layer and iridium(III)‐bis‐2‐(4‐fluorophenyl)‐1‐(naphthalen‐1‐yl)‐1H‐phenanthro[9,10‐d]imidazole (acetylacetonate) [Ir(fpnpi)2 (acac)] as green emissive layer (521 nm). The pristine ZnO and Cu‐doped ZnO are deposited at indium tin oxide cathode and emissive layer interface. The electroluminescent performances increased by electron injection layer–Cu‐doped ZnO compared with ZnO‐based device because Cu‐doped ZnO injects electron efficiently result in balanced h+ ? e? recombination in emissive layer than ZnO‐based device. The Cu‐doped ZnO (2.0 %) device shows luminance (L) of 10 982 cd/m2 at 23.0 V (ZnO, 1450 cd/m2 at 23.0 V). 相似文献
360.
Sruthy Baburaj Jayachandran Parthiban Sarvar Aminovich Rakhimov Rasheedah Johnson Ludmila Sukhomlinova Paul Luchette Steffen Jockusch Malcolm D. E. Forbes Jayaraman Sivaguru 《Photochemistry and photobiology》2023,99(3):901-905
The study evaluates compatibility of stabilizers with dye doped liquid crystal (LC) scaffolds that are used in electronically dimmable materials. The photodegradation of the materials was investigated and suitable stabilizers were evaluated to slow the degradation process. Various types of benzotriazole-based stabilizers were evaluated for stabilizing the liquid crystals. Based on spin trapping experiments, radicals generated upon UV exposure is likely responsible for the degradation of the system. The radical generation is competitively inhibited by the addition of stabilizers. 相似文献