Search results for "inorganic chemistry"
showing 10 items of 7339 documents
Raman spectroscopy of glycolic acid complexes with N2
2019
High overtone excitation induced conformational isomerization of glycolic acid – nitrogen complex in an argon matrix was investigated by Raman spectroscopy. The interaction between glycolic acid and nitrogen change the green light (532 nm) induced isomerization processes compared to non-complexed glycolic acid. The 180° rotation around of the Csingle bondC bond and stabilization of carboxyl Odouble bondCsingle bondOsingle bondH dihedral angle to trans position were the main conformational changes observed in the complex of the lowest energy conformer and nitrogen. Interestingly, only one stable light-induced conformational product was observed, which isomerises back to the lowest energy con…
Conformations and Energetics of Sulfur and Selenium Diimides
2003
The geometries and energetics of different conformations of sulfur and selenium diimides E(NR) 2 (E = S, Se; R = H, Me, 'Bu, C 6 H 3 Me 2 -2,6, SiMe 3 ) have been studied by using various ab initio and DFT molecular orbital techniques. The syn,syn conformation is found to be most stable for parent E(NH) 2 , but in general, the preferred molecular conformation for substituted chalcogen diimides is syn,anti. In the case of E(NH) 2 the present calculations further confirm that syn,syn and syn,anti conformations lie energetically close to each other. From the three different theoretical methods used, B3PW91/6.31G * proved to be the most suitable method for predicting the geometries of chalcogen…
From isolated 1H-pyrazole cryptand anion receptors to hybrid inorganic-organic 1D helical polymeric anion receptors
2015
We report a novel 1-D helical coordination polymer formed by protonated polyamine 1H-pyrazole cryptands interconnected by Cu2+ metal ions that are able to encapsulate anionic species behaving as a multianion receptor. Switching from a monomeric receptor to a polymeric receptor is activated by metal ions and pH.
The S … Hal and Se … Hal chalcogen bonding in a series of thiourea, selenourea and their derivatives
2021
The chalcogen bonding (ChB) in a series of thiourea, selenourea and their derivatives has been investigated in the present paper. Thus, selenourea and dimethylselenourea undergo dimerization and trimerization processes in the presence of various halogen species (1–5). Selenourea and dimethylselenourea form trimers 3–4 in the presence of lighter halogens (chlorine and bromine) through Se⋯Se chalcogen bonding. When moving to heavier halogen (iodine), the dimers 1–2 are formed. Thiourea and its derivatives also tend to make very strong S⋯S bonds and form dimers in the case of lighter halogens chlorine and bromine (compounds 6–7). However, the monomers separated by the iodine species are formed…
Pt(II) and Pd(II)-assisted coupling of nitriles and 1,3-diiminoisoindoline : Synthesis and luminescence properties of (1,3,5,7,9-pentaazanona-1,3,6,8…
2017
Treatment of trans-[PtCl2(NCR)2] 1 (R = Me (1a), Et (1b), o-ClC6H4 (1c), p-ClC6H4 (1d), p-(HCdouble bond; length as m-dashO)C6H4 (1e), p-O2NC6H4CH2 (1f)) with 1,3-diiminoisoindoline HNdouble bond; length as m-dashCC6H4C(NH)double bond; length as m-dashNH 2 gives access to the corresponding (1,3,5,7,9-pentaazanona-1,3,6,8-tetraenato)Pt(II) complexes [PtCl{NHdouble bond; length as m-dashC(R)Ndouble bond; length as m-dashC(C6H4)NCdouble bond; length as m-dashNC(R)double bond; length as m-dashNH}] 3a–f, in good yields (65–70%). The reaction of trans-[PdCl2(NCMe)2] 4a with 2 furnishes (1,3,5,7,9-pentaazanona-1,3,6,8-tetraenato)Pd(II) complex [PdCl{NHdouble bond; length as m-dashC(Me)Ndouble bond…
Rapid self-healing and anion selectivity in metallosupramolecular gels assisted by fluorine-fluorine interactions.
2017
Simple ML2 [M = Fe(II), Co(II), Ni(II)] complexes obtained from a perfluoroalkylamide derivative of 4-aminophenyl-2,2′,6,2′-terpyridine spontaneously, yet anion selectively, self-assemble into gels, which manifest an unprecedented rapid gel strength recovery, viz. self-healing, and thermal rearrangement in aqueous dimethyl sulfoxide. The key factor for gelation and rheological properties emerges from the fluorine–fluorine interactions between the perfluorinated chains, as the corresponding hydrocarbon derivative did not form metallogels. The perfluoro-terpyridine ligand alone formed single crystals, while its Fe(II), Co(II) or Ni(II) complexes underwent rapid gelation leading to highly enta…
FTIR matrix isolation and theoretical studies of glycolic acid dimers
2018
Glycolic acid (GA) dimers were studied in low temperature argon matrices by means of FTIR spectroscopy. Experimentally, the dimers were produced when monomeric glycolic acid molecules were thermally mobilized upon annealing of argon matrices at 25–35 K. The experimental spectra observed upon annealing indicate the presence of three different dimer structures. Computationally, MP2 and DFT calculations were used to study the potential dimer species in order to scrutinize the possible dimer structures, their energetics and their spectral features. Altogether 27 local minima were found for dimer structures for the three lowest conformers of glycolic acid considered based on previous studies on …
Dioxidomolybdenum(VI) and –tungsten(VI) complexes with tetradentate amino bisphenolates as catalysts for epoxidation
2017
Sixteen molybdenum and tungsten complexes with tripodal or linear tetradentate amino bisphenol ligands were studied as catalysts for the epoxidation of cis-cyclooctene, 1-octene, styrene, limonene and α-terpineol. These complexes can be divided into different categories upon key features, i.e. central metal (Mo versus W), side-arm donor (O versus N), hybridization of the N-donor (pyridine versus amine), ligand geometry (tripodal versus linear diamine) and sterical hindrance (Me versus tert-Bu substituents in the phenol part). All complexes can catalyse selectively the epoxidation of cis-cyclooctene by tert-butylhydroperoxide whereas the activities and selectivities towards other olefins (1-…
Synthesis of Unexpected Dimethyl 2-(4-Chlorophenyl)-2,3-dihydropyrrolo[2,1-a]isoquinoline-1,3-dicarboxylate via Hydrolysis/Cycloaddition/Elimination …
2021
Hydrolysis/[3 + 2] cycloaddition/elimination cascades employed for the synthesis of unexpected tricyclic compound derived from isoquinoline. Reaction of ethylene derivative 1 with the isoquinoline ester iminium ion 2 in alkaline medium (MeOH/NEt3) under reflux for 1 h resulted in the formation of the fused pyrrolo[2,1-a]isoquinoline derivative 3. Its structure was elucidated by X-ray single crystal and other spectrophotometric tools. Hirshfeld calculations for 3 and its crystal structure analysis revealed the importance of the short O…H (19.1%) contacts and the relatively long H…C (17.1%), Cl…H (10.6%) and C…C (6.1%) interactions in the molecular packing. DFT calculations were used to compu…
Synthesis of a Novel Hydrazone of Thieno[2,3-d]pyrimidine Clubbed with Ninhydrin: X-ray Crystal Structure and Computational Investigations
2023
The novel hydrazone-containing thieno[2,3-d]pyrimidine, namely, N′-(1,3-dioxo-1,3-dihydro-2H-inden-2-ylidene)-2-(4-oxo-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-3(4H)-yl)acetohydrazide 4 was synthesized in a very good yield from the reaction of the triketoester 1 or ninhydrin 2 with the exocyclic acetohydrazide 3 in methanol. Good-quality crystals of 4 were obtained by recrystallization of the compound from the DMF/MeOH solvent mixture. The target product 4 crystallized in the triclinic crystal system and P-1 space group. The topology analysis of molecular packing indicated that the H…H (30.4%), O…H (22.0%) and H…C (17.0%) contacts are the most dominant i…