It is well-known that tris(8-hydroxyquinoline) aluminum (Alq3) complex and N,N'diphenyl-N,N'-bis(3-methylphenyl)-1,1'- diphenyl-4,4'-diamine compound (TPD) are widely used as electron transfer material (ETL) hole (HTL) in organic light emitting diode (OLED) structure, respectively. Considering the reference materials, present work, OLED performances of some cyclic aromatic structures such 4,4'a...

We investigated spectroscopic and dynamic fluorescence properties of the S1 <-- S0 transitions of three intramolecularly hydrogen-bonded molecules, 1,8-dihydroxyanthraquinone (1,8-DHAQ), 1-aminoanthraquinone (1-AAQ), and 9-hydroxyphenalenone (9-HPA), by determining their fluorescence excitation spectra and state-selective fluorescence lifetimes under supersonic jet conditions. Moreover, ab init...

Recent progress has been made in the reductive debromination of polybrominated diphenyl ethers (PBDEs) by nanoscale zero-valent iron (nZVI). To better understand the mechanism of this reaction, seven selected BDE congeners and their anions were investigated at the density functional theory (DFT) level using four different methods, including B3LYP/6-31G(d), B3LYP/6-31+G(d), B3LYP/6-31G(d,p) and ...

In this article, we theoretically analyze the Diels-Alder cycloaddition between cyclopentadiene and C60 for which experimental results on energy barriers and reaction energies are known. The comparison of the results obtained with the two-layered ONIOM approach using different partitions for the high- and low-level layers with those obtained employing the B3LYP/6-31G(d) method for the entire sy...

The quantitative influence of the choice of energy evaluation method used in the geometry optimization step prior to the calculation of molecular descriptors in QSAR and QSPR models was investigated. A total of 11 energy evaluation methods on three molecular datasets (toxicological compounds, aromatic compounds and PPARgamma agonists) were studied. The methods employed were: MMFF94 s, MM3* with...

Algorithms for the efficient calculation of two-electron integrals in the newly developed mixed ramp-Gaussian basis sets are presented, alongside a Fortran90 implementation of these algorithms, RampItUp. These new basis sets have significant potential to (1) give some speed-up (estimated at up to 20% for large molecules in fully optimised code) to general-purpose Hartree-Fock (HF) and density f...

Different lipase enzymes have been tested in order to perform regioselective acetylations on the eudesmane tetrol from vulgarin. High yields (95%) of 1,12-diacetoxy derivative (4) were achieved in 1 h with Candida antarctica lipase (CAL). However, only the 12-acetyl derivative (6) was obtained in similar yield with Mucor miehei (MML) or Candida cylindracea (CCL) lipases. The enzymatic protectio...

This study involves the synthesis of title molecule 1H-IMAP, characterized by using FT-IR spectrum and theoretical calculation optimized geometrical parameters most stable structure 1H-IMAP computation its vibrational frequencies Hartree-Fock(HF) method basis sets 6-31G(d,p), HF/6-311G(d,p) Density functional theory (DFT) set B3LYP/6-31G(d,p) has been made Gaussion 03 software compared both exp...

The Conformational stability and barriers of interconversion between the eis and gauche conformers of vinyldichlorosilane, CH2CHSiHCl2, have been studied using ab initio calculations employing the RHF/3-21G* and RHF/6-31G* basis sets. The eis conformer was found to be more stable than the gauche one by 45 cm" (539 J/mol) and 140 cm" (1.68 kJ/mol) from the RHF/3-21G* and RHF/6-31G* basis sets, r...