spartan'08 (Wavefunction inc)
90
Structured Review
Wavefunction inc
spartan'08
Spartan'08, supplied by Wavefunction inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/spartan%C2%B408/spartan++08/pm40077154-158-5-6
Average 90 stars, based on 1 article reviews
Spartan'08, supplied by Wavefunction inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/spartan%C2%B408/spartan++08/pm40077154-158-5-6
Average 90 stars, based on 1 article reviews
spartan'08 - by Bioz Stars,
2026-09
90/100 stars
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other:Article Title: 3,6-Dithiophen-2-yl-diketopyrrolo[3,2-b]pyrrole (isoDPPT) as an Acceptor Building Block for Organic Opto-Electronics Article Snippet: The electron acceptor building block for πconjugated copolymers, 3,6-dithiophen-2-yl-diketopyrrolo[3,2-b]pyrrole (isoDPPT), was synthesized following two routes.. The comparison between isoDPPT and widely investigated 3,6dithiophen-2-yl-diketopyrrolo[3,4-c]pyrrole (DPPT) in terms of molecular orbital computations, single crystal X-ray diffraction, optical absorption and cyclic voltammogram was utilized to elucidate structural and electronic structure differences between the two cores.. Both units are found to be planar in the solid state, exhibit similar LUMO energy, however, isoDPPT exhibits a much deeper HOMO energy. Article Title: Executing and rationalizing the synthesis of a difluorinated analogue of a ring-expanded calystegine B2. Article Snippet: A difluorinated analogue of a ring-expanded calystegine B2 and some Nprotected species were prepared via microwave-mediated transannular ring-opening of an epoxyketone.. The diastereofacial selectivity of the epoxidation reaction, which delivers the key intermediate, and the regioselectivity of the transannular reactions were analyzed by density functional theory (DFT) methods.. The epoxidation stereoselectivity arises from simple steric control, whereas the ring-closure reactions are subject to thermodynamic control. Article Title: Determination of enantiomeric excess of carboxylates by fluorescent macrocyclic sensors †Electronic supplementary information (ESI) available: Synthesis and characterization of S1–S4fluorescence spectra, experimental detail of microarray, and results of multivariate analysis and DFT calculations. CCDC 1435022 . See DOI: 10.1039/c5sc04235f Article Snippet: S51 DFT calculations Computational calculations were performed at the B3LYP/6-31G* level using Article Title: Mechanisms of reactions of sulfur hydride hydroxide: tautomerism, condensations, and C-sulfenylation and O-sulfenylation of 2,4-pentanedione. Article Snippet: The conformations, equilibrium structures, hydrogen bonds, and non-covalent interactions involved in the mechanisms of tautomerization, condensations, and C-sulfenylation and O-sulfenylation of 2,4-pentanedione by sulfur hydride hydroxide (hydrogen thioperoxide, oxadisulfane, H−SOH) have been studied using BD(T), CCSD(T), and QCISD(T) with the cc-pVTZ basis set and using B3LYP, B3PW91, CAM-B3LYP, PBE1PBE, PBEh1PBE, LC-ωPBE, M06-2X, and ωB97XD with the 6-311+G(d,p) basis set.. All levels of theory predict the sulfenyl (H−SOH) tautomer of hydrogen thioperoxide to be lower in energy than the sulfinyl (H2S O) tautomer.. Four reasonable mechanisms were considered for the tautomerization of the sulfenyl tautomer of hydrogen thioperoxide to the sulfinyl tautomer: a cyclic three-membered waterfree transition state (TS, CCSD(T) activation energy barrier E⧧ = 65.1 kcal/mol), a cyclic fivemembered transition state with one water molecule (TSH2O, E ⧧ = 31.1 kcal/mol), a cyclic sevenmembered transition state with two water molecules (TS2H2O, E ⧧ = 14.5 kcal/mol), and a cyclic nine-membered transition state with three water molecules (TS3H2O, E ⧧ = 5.6 kcal/mol). |
