Electronic, structural and nonlinear optical investigation of manganese carbonyl complexes of isatin derivatives by DFT.

Context: Isatin-Schiff bases have wide applications in chemistry. The π conjugated electronic system and heterocylic structure of these materials make them valuable for use as photosensitized materials. The delocalization of π-electrons throughout the structure causes the UV-vis absorption spectra to shift to longer wavelengths.

Combined computational and experimental studies on cysteine-sulfadiazine adduct formation.

The electrochemical characterization of sulfadiazine-cysteine (SD-CYS) adduct formation was performed in phosphate buffer (pH 7) on the basis of voltammetric current and peak potential measurements. Due to the association of cysteine with sulfadiazine, the reduction peak currents of mercuric and mercurous cysteine thiolates decreased and their peak potentials simultaneously shifted to less negative potentials. By using the current changes of mercurous cysteine thiolate, it was determined that cysteine and sulfadiazine are associated with a 1:1 stoichiometry with a conditional association constant of 1.

Synthesis, characterization, third-order non-linear optical properties and DFT studies of novel SUBO bridged ball-type metallophthalocyanines.

Novel 4,4'-(((2,4,8,10-tetraoxaspiro[5.5]undecane-3,9-diyl)bis(2-methylpropane-2,1-diyl))bis(oxy)) (SUBO) bridged ball-type metallophthalocyanines were synthesized starting from 4,4'-(((2,4,8,10-tetraoxaspiro[5.5]undecane-3,9-diyl)bis(2-methylpropane-2,1-diyl))bis(oxy))diphthalonitrile with convenient metal salts in 2-N,N-dimethylaminoethanol.

A novel AB-type trimeric zinc(II)-phthalocyanine as an electrochromic and optical limiting material.

Recent advances in the practical applications of metallophthalocyanines (MPcs) in different technological fields have stimulated us to design and synthesize a new asymmetric AB3-type trimeric zinc(ii)-phthalocyanine (1). This bulky and high molecular weight compound was characterized by elemental analysis, 1H, 13C DEPT, and 1H-1H NOESY NMR, HR MALDI-TOF mass spectrometry, UV-vis, and FT-IR (ATR) techniques. In-depth electrochemical studies show that 1 displays quasi-reversible three one-electron reductions and two one- or two-electron oxidation processes, rather than any redox processes including the transfer of three-electrons in one-step.