An ab initio molecular orbital study of quinones of pentalene

Yavari, Issa; Zabarjad‐Shiraz, Nader; Dehghan, Sh; Roohi, Hossein; Shiri, Mohammad

doi:10.1016/s0166-1280(02)00203-8

Cited by 2 publications

(4 citation statements)

References 10 publications

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“…Among the possible isomers of pyridoquinones the 2,5-isomer was calculated to be the most stable. Apart from pyridoquinones, Yavari et al 213 also modelled another interesting group of quinones, pentaloquinones (PQ) (179)(180)(181)(182)(183)(184).…”

Section: Computational Investigations On 14-benzoquinonesmentioning

confidence: 99%

“…Trauner and colleges 317 demonstrated the viability of vinyl quinones in Diels-Alder reactions. They utilized this strategy to synthesize medicinally significant (-)-halenaquinone (229 Kang et al 320 studied a specific Diels-Alder reaction of 1,4-benzoquinone (1) with a thiophene dioxide derivative (213) catalyzed by a self assembled molecular capsule (Scheme 62).…”

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confidence: 99%

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Recent advances in 1,4-benzoquinone chemistry

Abraham¹,

Joshi²,

Pardasani³

et al. 2011

J. Braz. Chem. Soc.

169

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As 1,4-benzoquinonas são encontradas em toda a natureza, podendo ser sintetizadas por diversas estratégias. Esta revisão apresenta os desenvolvimentos recentes das metodologias de síntese, das reações de ciclo adição, da química computacional e dos estudos de pulso radiolítico. Destaca ainda a sua significância química e biológica e de seus compostos derivados.1,4-Benzoquinones are ubiquitous in nature and can be synthesized by diverse strategies. Recent developments on their synthetic methodologies, cycloaddition reactions, computational chemistry and pulse radiolytic studies are reported in this review. Their chemical and biological significance as well as their derivates' are also covered.

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Section: Computational Investigations On 14-benzoquinonesmentioning

confidence: 99%

mentioning

confidence: 99%

Recent advances in 1,4-benzoquinone chemistry

Abraham¹,

Joshi²,

Pardasani³

et al. 2011

J. Braz. Chem. Soc.

169

View full text Add to dashboard Cite

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“…Ep c1 = 0.1604 Q4 − 0.3920 MAXDN − 0.5670 HYF + 0.4063 HOMO−1 ( 5 ) Equation (5) shows that HYF is the most important property to describe the trypanocidal activity followed by HOMO-1, MAXDN, and Q4. Also, it can be seen that the Ep c1 is directly correlated with HOMO-1 and Q4.…”

Section: Resultsmentioning

confidence: 99%

“…Their importance in dye industry, medicinal chemistry, biological electron transport processes, and other fields has been documented over the years [5]. Quinones are biologically important due to the ease with which they are reduced to phenols.…”

Section: Introductionmentioning

confidence: 99%

A partial least squares and principal component regression study of quinone compounds with trypanocidal activity

et al. 2006

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A quantitative structure-activity relationship (QSAR) study of 19 quinone compounds with trypanocidal activity was performed by Partial Least Squares (PLS) and Principal Component Regression (PCR) methods with the use of leave-one-out crossvalidation procedure to build the regression models. The trypanocidal activity of the compounds is related to their first cathodic potential (Ep c1 ). The regression PLS and PCR models built in this study were also used to predict the Ep c1 of six new quinone compounds. The PLS model was built with three principal components that described 96.50% of the total variance and present Q 2 = 0.83 and R 2 = 0.90. The results obtained with the PCR model were similar to those obtained with the PLS model. The PCR model was also built with three principal components that described 96.67% of the total variance with Q 2 = 0.83 and R 2 = 0.90. The most important descriptors for our PLS and PCR models were HOMO-1 (energy of the molecular orbital below HOMO), Q4 (atomic charge at position 4), MAXDN (maximal electrotopological negative difference), and HYF (hydrophilicity index).

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An ab initio molecular orbital study of quinones of pentalene

Cited by 2 publications

References 10 publications

Recent advances in 1,4-benzoquinone chemistry

Recent advances in 1,4-benzoquinone chemistry

A partial least squares and principal component regression study of quinone compounds with trypanocidal activity

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