spartan’04 software package (Wavefunction inc)
90
Structured Review
Wavefunction inc
spartan’04 software package
Spartan’04 Software Package, 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%E2%80%9904+software+package/spartan%E2%80%9914+software/pm32848744-54-15-18
Average 90 stars, based on 1 article reviews
Spartan’04 Software Package, 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%E2%80%9904+software+package/spartan%E2%80%9914+software/pm32848744-54-15-18
Average 90 stars, based on 1 article reviews
spartan’04 software package - by Bioz Stars,
2026-09
90/100 stars
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other:Article Title: Solid State Structure and Absolute Configuration of Filifolinol Acetate Article Snippet: DFT calculations: The conformational search for 4 was started with a Monte Carlo protocol using the molecular mechanics force field implemented in the Article Title: Determination of absolute configuration of salvic acid, an ent-labdane from Eupatorium salvia, by vibrational circular dichroism. Article Snippet: The relative stereochemistry at C13 and the absolute configuration of salvic acid, a constituent of the leaves of Eupatorium salvia, were established as the 13-(R)-ent-labdane 1.. The results follow from vibrational circular dichroism measurements of the derived O-methyl ether methyl ester 3 which were compared to DFT B3LYP/DGDZVP calculated spectra.. The relative stereochemistry of salvic acid at C13 was independently verified by single crystal X-ray diffraction measurements of 1, and of its derived diol 4. Article Title: Gaseous cation chemistry and chain-length effects in electron ionization and collision-induced dissociation mass spectra of symmetric 1,n-bis(9-anthracenyl)alkanes. Article Snippet: The behavior of the gaseous cations resulting from EI (30 and 70 eV) of the bichromophoric title compounds 1–5 (for n = 1–5, respectively) is examined by ion-trap mass spectrometry, including collision-induced dissociation (CID) with variation in collision energy.. These results are compared with those from anthracene and 9-methylanthracene and with previously reported mass spectrometric results for 3 and dicarbazolylalkanes.. Rather than using the kinetic method to obtain ion energetics where the fragmentation mechanism is clear, as commonly done, the method is used here with relative complementary-ion abundances from CID to test the proposed fragmentation mechanisms using B3LYP calculations of relative ionization energies and optimized geometries of ionic and neutral fragments. Article Title: Biological Properties and Absolute Configuration of Flavanones From Calceolaria thyrsiflora Graham. Article Snippet: A systematic conformational search for 1AC was performed using molecular mechanics as implemented in the Article Title: SAR of a series of anti-HSV-1 acridone derivatives, and a rational acridone-based design of a new anti-HSV-1 3H-benzo[b]pyrazolo[3,4-h]-1,6-naphthyridine series. Article Snippet: Herpes Simplex Virus (HSV) infections are among the most common human diseases.. In this work, we assess the structural features and electronic properties of a series of ten 1-hydroxyacridone derivatives (1a–j) recently described as a new class of non-nucleoside inhibitors of Herpes Simplex Virus-1 (HSV-1).. Based on these molecules, we applied rigid analogue and isosteric replacement approaches to design and synthesize nine new 3H-benzo[b]pyrazolo[3,4-h]-1,6-naphthyridine derivatives (2a–i). Article Title: Conformational analysis of perezone and dihydroperezone using vibrational circular dichroism. Article Snippet: The vibrational circular dichroism (VCD) spectra of perezone and dihydroperezone measured from CDCl3 solutions were quite similar, suggesting analogous conformations for both molecules.. Their absolute configurations were confirmed by comparison of the experimental VCD spectrum of each compound with curves generated from theoretical calculations using density functional theory (DFT) at the B3LYP/ DGDZVP level of theory taking into account their conformational mobility.. Conformational analysis of the 8-(R) enantiomer showed 19 low energy conformers in a 2.4 kcal/mol energy range, while for 8(R), with the saturated side alkyl chain, 34 conformers were considered in the first 2 kcal/mol. Article Title: Chiroptical Studies of Flavanone Article Snippet: DFT calculations: A systematic conformational search for 1 was started using the molecular mechanics force field implemented in the |