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Quantum chemistry simulation of the electronic properties in [Au(NH3)(2)]NO3 and [Au(NCH)(2)][AuCl4] extended unsupported complexes
(Taylor & Francis, 2020)
The understanding of closed-shell interactions has become of tremendous relevance in the ever-growing field of supramolecular chemistry. Here, we present a theoretical study in which we characterised the intermolecular ...
Characterization of charge transfer mechanisms in the molecular capacitor β-DiCC[Ni(dmit)2] using TD-DFT methods
(Computational and Theoretical Chemistry, 2018)
Synthesis, characterization, spectroscopic properties and DFT study of a new pyridazinone family
(Elsevier, 2017)
Nitrogen compounds are widely investigated due to their pharmacological properties such as antihypertensive, antinociceptive, antibacterial, antifungal, analgesic, anticancer and inhibition activities and lately even as ...
Insights into the role of D-A-π-A type pro-aromatic organic dyes with thieno[3,4-b]pyrazine as A acceptor group into dye-sensitized solar-cells. A TD-DFT/periodic DFT study
(Wiley, 2020)
Time-dependent density functional theory (TD-DFT)/periodic DFT calculations were performed to determine the role of pro-aromatic organic D-A-pi-A type dyes (the NL1-NL17 family) with Thieno[3,4-b]pyrazine (Tpy) as A acceptor ...
Theoretical study on the electronic spectrum of [M (CN)2]n- n (M=Au(I), Ag(I); n=1-3) complexes
(2006)
The electronic structure and the spectroscopic properties of [M (CN)2]n- n (M=Au(I), Ag(I); n=1-3) were studied using density functional theory (DFT) at the B3LYP level. The absorption spectrums in these complexes were ...
Electronic and optical properties of [Au(CH3CSS)](4)cluster. A quantum chemistry study
(Royal Society of Chemistry, 2020)
The uses of the sulfur-gold bond in the design of new molecular clusters have gained increasing attention in recent years. Their size and shape are diverse providing a wide variety of optical and electronic properties. ...
Theoretical study on the electronic spectrum of [M(CN)(2)](n)(-n) (M = Au(I), Ag(I); n=1-3) complexes
(ELSEVIER SCIENCE BV, 2006-05-30)
The electronic structure and the spectroscopic properties of [M(CN)(2)](n)(-n), (M = Au(I), Ag(I); n = 1-3) were studied using density functional theory (DFT) at the B3LYP level. The absorption spectrums in these complexes ...
Clean Singlet Oxygen Production by a ReI Complex Embedded in a Flexible Self-Standing Polymeric Silsesquioxane Film
(American Chemical Society, 2015)
Rhenium complexes are versatile molecular building blocks whose tunable photophysical properties are useful in diverse opto-related applications. Herein we report the synthesis and characterization of a novel ReI ...
Elucidating sensing mechanisms of a pyrene excimer-based calix[4]arene for ratiometric detection of Hg(II) and Ag(I) and chemosensor behaviour as INHIBITION or IMPLICATION logic gates†
(Royal Society of Chemistry, 2020)
This article reports the synthesis and characterisation of two lower rim calix[4]arene derivatives with thiourea as spacer and pyrene or methylene-pyrene as fluorophore. Both derivatives exhibit a fluorimetric response ...
Theoretical and photoluminescence studies on the d10-s2 AuI-TlI interaction in extended unsupported chains
(2003)
The reactions of solutions of
TlPF6 and OPPh3 in tetrahydrofuran or
acetone with NBu4[AuR2] (R C6Cl5 ,
C6F5) gave the new complexes
[Au(C6Cl5)2]2[Tl(OPPh3)][Tl(OPPh3)(L)]
(L THF (1), acetone (2)) and the
previously ...