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• W2768212977 abstract "Abstract Every day, more evidence accumulates, leading to the conclusion that the stereoelectronic model through the n O → σ* C─O interaction is of minor relevance or even inoperative to explain conformational preference in the specific O─C─O segment. In the present study, dimethoxymethane (DMM) and some model spiroketals were chosen to develop a reliable and easy to apply methodology that is simple to interpret by experimental chemists. The general conformation observed in these molecules, present in many biologically active natural products, is the gauche ‐ gauche ( g , g ) in DMM and bis‐diaxial in spiroketals. To study this conformational preference, this paper presents a new approach, where general trends for the atomic and molecular energetic components, as well as localization and delocalization indices, and their bonded (Δ b ) and nonbonded (Δ nb ) electronic contributions are analyzed. In addition, group contributions to the electron localization and polarization are also defined, agreeing with the conformational preference. It is clear that electronic localization/delocalization is capable of reproducing experimental observations, showing an adequate correlation of this property to the cos θ term in the context of Pople's analysis. It is proposed that electron delocalization between electronegative atoms or total delocalization between nonbonded atoms is not the major contributors to the axial conformational preference observed in spiroketals. Conformational preference shows defined trends in terms of group delocalization in DMM and ring localization and charge transfer between groups in spiroketals. This way, electronic delocalization can be used to evaluate the anomeric effect, using just a few parameters, which makes the method broadly functional." @default.
• W2768212977 created "2017-12-04" @default.
• W2768212977 creator A5015384659 @default.
• W2768212977 creator A5039935482 @default.
• W2768212977 creator A5046722355 @default.
• W2768212977 creator A5071983925 @default.
• W2768212977 creator A5085544344 @default.
• W2768212977 date "2017-11-28" @default.
• W2768212977 modified "2023-10-15" @default.
• W2768212977 title "Charge transfer and electron localization as the origin of the anomeric effect in the O─C─O segment of dimethoxymethane and spiroketals" @default.
• W2768212977 cites W1574356778 @default.
• W2768212977 cites W1605935027 @default.
• W2768212977 cites W1845089350 @default.
• W2768212977 cites W1948944933 @default.
• W2768212977 cites W1967507017 @default.
• W2768212977 cites W1968384755 @default.
• W2768212977 cites W1968571223 @default.
• W2768212977 cites W1969962920 @default.
• W2768212977 cites W1970791055 @default.
• W2768212977 cites W1971586330 @default.
• W2768212977 cites W1971661284 @default.
• W2768212977 cites W1973710647 @default.
• W2768212977 cites W1973847774 @default.
• W2768212977 cites W1977848164 @default.
• W2768212977 cites W1981767724 @default.
• W2768212977 cites W1982009575 @default.
• W2768212977 cites W1982261994 @default.
• W2768212977 cites W1982663543 @default.
• W2768212977 cites W2001904898 @default.
• W2768212977 cites W2002325004 @default.
• W2768212977 cites W2005254572 @default.
• W2768212977 cites W2005462498 @default.
• W2768212977 cites W2005540985 @default.
• W2768212977 cites W2006227411 @default.
• W2768212977 cites W2006732724 @default.
• W2768212977 cites W2008377324 @default.
• W2768212977 cites W2013705423 @default.
• W2768212977 cites W2013841598 @default.
• W2768212977 cites W2014369094 @default.
• W2768212977 cites W2014615498 @default.
• W2768212977 cites W2015515416 @default.
• W2768212977 cites W2025590935 @default.
• W2768212977 cites W2032724209 @default.
• W2768212977 cites W2034028388 @default.
• W2768212977 cites W2041748978 @default.
• W2768212977 cites W2043708247 @default.
• W2768212977 cites W2049391828 @default.
• W2768212977 cites W2050170853 @default.
• W2768212977 cites W2052578038 @default.
• W2768212977 cites W2054072132 @default.
• W2768212977 cites W2055591477 @default.
• W2768212977 cites W2056224613 @default.
• W2768212977 cites W2057627954 @default.
• W2768212977 cites W2059463192 @default.
• W2768212977 cites W2063527225 @default.
• W2768212977 cites W2063706347 @default.
• W2768212977 cites W2064104387 @default.
• W2768212977 cites W2064949755 @default.
• W2768212977 cites W2066103357 @default.
• W2768212977 cites W2068109984 @default.
• W2768212977 cites W2068591630 @default.
• W2768212977 cites W2071583099 @default.
• W2768212977 cites W2079703819 @default.
• W2768212977 cites W2091328196 @default.
• W2768212977 cites W2092285883 @default.
• W2768212977 cites W2093106210 @default.
• W2768212977 cites W2104143553 @default.
• W2768212977 cites W2125369554 @default.
• W2768212977 cites W2127301901 @default.
• W2768212977 cites W2132768429 @default.
• W2768212977 cites W2136042855 @default.
• W2768212977 cites W2144178226 @default.
• W2768212977 cites W2146062369 @default.
• W2768212977 cites W2146300023 @default.
• W2768212977 cites W2154452160 @default.
• W2768212977 cites W2172169578 @default.
• W2768212977 cites W2173563445 @default.
• W2768212977 cites W2190477164 @default.
• W2768212977 cites W2320007235 @default.
• W2768212977 cites W2329312189 @default.
• W2768212977 cites W2331908730 @default.
• W2768212977 cites W2334006843 @default.
• W2768212977 cites W2335651938 @default.
• W2768212977 cites W2518360544 @default.
• W2768212977 cites W2589108717 @default.
• W2768212977 cites W2949397824 @default.
• W2768212977 cites W2949750858 @default.
• W2768212977 cites W2951344800 @default.
• W2768212977 cites W3004428771 @default.
• W2768212977 cites W4211042738 @default.
• W2768212977 cites W4214483060 @default.
• W2768212977 cites W4235475090 @default.
• W2768212977 cites W4237103747 @default.
• W2768212977 cites W4255445916 @default.
• W2768212977 cites W607406955 @default.
• W2768212977 cites W615934629 @default.
• W2768212977 doi "https://doi.org/10.1002/poc.3793" @default.
• W2768212977 hasPublicationYear "2017" @default.
• W2768212977 type Work @default.
• W2768212977 sameAs 2768212977 @default.

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