Synthesis,~(17)O NMR spectroscopy and structure of 2-trifluoroacetyl-1-methoxycycloalkenes

Helio G.Bonacorso; Michelle B.Costa; Sidnei Moura; Lucas Pizzuti; Marcos A.P.Martins

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Synthesis,~(17)O NMR spectroscopy and structure of 2-trifluoroacetyl-1-methoxycycloalkenes

机译：2-三氟乙酰基-1-甲氧基环烯烃的合成，〜（17）O NMR光谱和结构

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Among the synthesis of a series of five well-known 2-trifluoroacety 1-1-methoxycycloalkenes derived from cyclopentanone and substituted cyclohexanones,this paper describes the synthesis of three new 2-trifluoroacetyl-1-methoxycycloalkenes derived from cycloheptanone,cyclooctanone and cyclododecanone in 60-68% yield.Subsequently,the ~(17)O NMR chemical shift analysis of the carbonyl and the methoxy groups for these cyclic molecules clearly showed the electron push-pull phenomenon and revealed large and irregular variations of ~(17)O NMR chemical shifts with the ring size.Finally,a more stable conformation of these trifluoroacetyl-containing cycloalkenes was determined by energy minimization calculations using Austin Model 1(AM1)semi-empirical method and correlations between ~(17)O NMR data and torsion angles or oxygen net charge calculated by AM1 semi-empirical method were performed.

机译：在60种由环戊酮和取代的环己酮衍生的5种著名的2-三氟乙酰基1-1-甲氧基环烯烃的合成中，本文描述了60种由环庚酮，环辛酮和环十二酮衍生的3种新的2-三氟乙酰基-1-甲氧基环烯烃的合成。 -68％收率。随后，这些环状分子的羰基和甲氧基的〜（17）O NMR化学位移分析清楚地显示了电子推挽现象，并揭示了〜（17）O NMR化学物质的大而规则的变化最后，使用Austin Model 1（AM1）半经验方法通过最小化能量计算以及〜（17）O NMR数据与扭转角或氧之间的相关性，确定了这些含三氟乙酰基的环烯烃的更稳定构象。进行通过AM1半经验法计算的净电荷。

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《Journal of Fluorine Chemistry》 |2005年第10期|共7页
作者
Helio G.Bonacorso; Michelle B.Costa; Sidnei Moura; Lucas Pizzuti; Marcos A.P.Martins;
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正文语种 eng
中图分类化学;
关键词
~(17)O NMR; NMR; Trifluoroacetylcycloalkenes; Cycloalkanones; Methoxycycloalkenes; Enones;

机译：〜（17）O NMR;NMR;三氟乙酰基环烯烃;环烷酮;甲氧基环烯烃;烯酮;

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1. Synthesis,~(17)O NMR spectroscopy and structure of 2-trifluoroacetyl-1-methoxycycloalkenes [J] . Helio G.Bonacorso, Michelle B.Costa, Sidnei Moura, Journal of Fluorine Chemistry . 2005,第9a10期

机译：2-三氟乙酰基-1-甲氧基环烯烃的合成，〜（17）O NMR光谱和结构
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Synthesis,~(17)O NMR spectroscopy and structure of 2-trifluoroacetyl-1-methoxycycloalkenes

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