mmff94 force field program spartan '10 windows version 1.1.0 (Wavefunction inc)
90
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Wavefunction inc
mmff94 force field program spartan '10 windows version 1.1.0
Mmff94 Force Field Program Spartan '10 Windows Version 1.1.0, 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/mmff94+force+field+program+spartan+'10+windows+version+1%2E1%2E0/mmff94+force+field/10__1016_slash_j__polymer__2014__04__001-50-17-21
Average 90 stars, based on 1 article reviews
Mmff94 Force Field Program Spartan '10 Windows Version 1.1.0, 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/mmff94+force+field+program+spartan+'10+windows+version+1%2E1%2E0/mmff94+force+field/10__1016_slash_j__polymer__2014__04__001-50-17-21
Average 90 stars, based on 1 article reviews
mmff94 force field program spartan '10 windows version 1.1.0 - by Bioz Stars,
2026-09
90/100 stars
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other:Article Title: Structural determination of stretched helix and contracted helix having yellow and red colors of poly(2-ethynylnaphthalene) prepared with a [Rh(norbornadiene)Cl]2-triethylamine catalyst Article Snippet: The Rh-catalyzed polymerization of 2-ethynylnaphthalene (2EN) using ethanol or toluene solvents afforded helical poly(2-ethynylnaphthalene)s (P2EN)s, i.e., yellow-colored P2EN(Y) and red-colored P2EN(R) in good yields, respectively.. The diffuse reflective UVevis (DRUVevis) spectra of P2EN(Y) and P2EN(R) in the solid phase showed broad absorption peaks at 445 nm and 510 nm, respectively.. These helical and its crystal structures were investigated using wide angle X-ray scattering (WAXS), resonance laser Raman, and molecular mechanics calculation using MMFF94 force field. Nuclear Magnetic Resonance:Article Title: Accordion-like oscillation of contracted and stretched helices of polyacetylenes synchronized with the restricted rotation of side chains. Article Snippet: A chiral substituted acetylene, (s)-2-octyl propiolate, was stereoregularly polymerized using a catalyst, [Rh(nbd)Cl]2, at 40 °C in methanol to give the corresponding helical polymer, Ps2OcP.. The changes of H and C NMR spectra in line shapes and splitting patterns were consistently interpreted in terms of restricted rotation around the ester O−*C bond, ∼O−*CH(R)∼, R = a branched CH3 in the ester side chains rather than the helix inversion with the aid of a 3-site jump model. Three peaks due to the branched methyl H proton and its C carbon observed at 0 °C suggested the formation of three rotamers called A, B, and C, based on the presence of the contracted helix and stretched helix forms that have an intrinsic helical pitch.. Furthermore, an accordion-like helix oscillation (HELIOS) along the main chain axis was proposed to explain the temperature dependence spectral changes observed in H and C NMR, UV−vis, and circular dicromism (CD) spectra. |