spartan20 software (Wavefunction inc)
90
Structured Review
Wavefunction inc
spartan20 software
Spartan20 Software, 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'20+software/spartan+20/pm37796244__jo3c01547_si_001-255-67-71
Average 90 stars, based on 1 article reviews
Spartan20 Software, 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'20+software/spartan+20/pm37796244__jo3c01547_si_001-255-67-71
Average 90 stars, based on 1 article reviews
spartan20 software - by Bioz Stars,
2026-09
90/100 stars
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Software:Article Title: Photoinduced and Thermal Linkage Isomerizations of an Organometallic Ionic Liquid Containing a Half-Sandwich Ruthenium Thiocyanate Complex. Article Snippet: Metal complexes with thiocyanate (SCN−) ligands typically exhibit Sor N-coordinated linkage isomers.. In this study, to explore ionic liquids that exhibit stimuli-responsiveness based on linkage isomerization, we synthesized an ionic liquid containing a cationic half-sandwich thiocyanate complex, [Ru(C6H6)(NCS)L]Tf2N (L = N-hexyl-2-pyridinemethanimine, Tf2N = bis(trifluoromethanesulfonyl)amide anion).. The as-synthesized ionic liquid was a 0.7:0.3 mixture of Nand S-coordinated isomers, presenting as an extremely viscous liquid exhibiting a glass transition at 0 °C. Article Title: Novel Cytotoxic Sesquiterpene Ester Derivatives from the Roots of Ferula mervynii. Article Snippet: This study is the first chemical investigation of Ferula mervynii M. Sağıroğlu & H. Duman, an endemic species to Eastern Anatolia.. The isolations of nine compounds including six previously undescribed sesquiterpene esters, 8-trans-cinnamoyltovarol (1), 8-trans-cinnamoylantakyatriol (3), 6-acetyl-8-trans-cinnamoyl-3-epi-antakyatriol (5), 6-acetyl-8-trans-cinnamoylshiromodiol (6), 6-acetyl-8-trans-cinnamoylfermedurone (7), and 6-acetyl-8-transcinnamoyl-(1S),2-epoxyfermedurone (8), were described along with three known sesquiterpene esters, 6-acetyl8-benzoyltovarol (2), 6-acetyl-8-trans-cinnamoylantakyatriol (4), and ferutinin (9).. The structures of novel compounds were elucidated through extensive spectroscopic analyses and quantum chemistry calculations. Article Title: Supporting Information Megalo-Cavitands: Synthesis of Acridane[4]arenes and Formation of Large, Deep Cavitands for Selective C70 Uptake Article Snippet: For the determination of the cavity volume, models of the respective cavitands encapsulating literature known guests (Table S1) were optimized (MMFF method) using the Article Title: Medicinal Au(I) compounds targeting urease as prospective antimicrobial agents: unveiling the structural basis for enzyme inhibition. Article Snippet: A few gold compounds were recently found to show antimicrobial properties in vitro, holding great promise for the discovery of new drugs to overcome antibiotic resistance.. Here, the inhibition of the bacterial virulence factor urease by four Au(I)-compounds, namely Au(PEt3)Cl, Au(PEt3)Br, Au(PEt3)I and [Au(PEt3)2]Cl, obtained from the antiarthritic Au(I)-drug Auranofin and earlier reported to act as antimicrobials, is investigated.. The three monophosphino Au(I) complexes showed IC50 values in the 30–100 nM range, while the diphosphino Au(I) complex, though being less active, still showed a IC50 value of 7 μM. Functional Assay:Article Title: Photoinduced and Thermal Linkage Isomerizations of an Organometallic Ionic Liquid Containing a Half-Sandwich Ruthenium Thiocyanate Complex. Article Snippet: Metal complexes with thiocyanate (SCN−) ligands typically exhibit Sor N-coordinated linkage isomers.. In this study, to explore ionic liquids that exhibit stimuli-responsiveness based on linkage isomerization, we synthesized an ionic liquid containing a cationic half-sandwich thiocyanate complex, [Ru(C6H6)(NCS)L]Tf2N (L = N-hexyl-2-pyridinemethanimine, Tf2N = bis(trifluoromethanesulfonyl)amide anion).. The as-synthesized ionic liquid was a 0.7:0.3 mixture of Nand S-coordinated isomers, presenting as an extremely viscous liquid exhibiting a glass transition at 0 °C. Article Title: Novel Cytotoxic Sesquiterpene Ester Derivatives from the Roots of Ferula mervynii. Article Snippet: This study is the first chemical investigation of Ferula mervynii M. Sağıroğlu & H. Duman, an endemic species to Eastern Anatolia.. The isolations of nine compounds including six previously undescribed sesquiterpene esters, 8-trans-cinnamoyltovarol (1), 8-trans-cinnamoylantakyatriol (3), 6-acetyl-8-trans-cinnamoyl-3-epi-antakyatriol (5), 6-acetyl-8-trans-cinnamoylshiromodiol (6), 6-acetyl-8-trans-cinnamoylfermedurone (7), and 6-acetyl-8-transcinnamoyl-(1S),2-epoxyfermedurone (8), were described along with three known sesquiterpene esters, 6-acetyl8-benzoyltovarol (2), 6-acetyl-8-trans-cinnamoylantakyatriol (4), and ferutinin (9).. The structures of novel compounds were elucidated through extensive spectroscopic analyses and quantum chemistry calculations. Article Title: Supporting Information Megalo-Cavitands: Synthesis of Acridane[4]arenes and Formation of Large, Deep Cavitands for Selective C70 Uptake Article Snippet: For the determination of the cavity volume, models of the respective cavitands encapsulating literature known guests (Table S1) were optimized (MMFF method) using the Article Title: Medicinal Au(I) compounds targeting urease as prospective antimicrobial agents: unveiling the structural basis for enzyme inhibition. Article Snippet: A few gold compounds were recently found to show antimicrobial properties in vitro, holding great promise for the discovery of new drugs to overcome antibiotic resistance.. Here, the inhibition of the bacterial virulence factor urease by four Au(I)-compounds, namely Au(PEt3)Cl, Au(PEt3)Br, Au(PEt3)I and [Au(PEt3)2]Cl, obtained from the antiarthritic Au(I)-drug Auranofin and earlier reported to act as antimicrobials, is investigated.. The three monophosphino Au(I) complexes showed IC50 values in the 30–100 nM range, while the diphosphino Au(I) complex, though being less active, still showed a IC50 value of 7 μM. |