Energy Managements in the Chemical and Biochemical World, as It may be Understood from the Systems Chemistry Point of View

Mucsi, Zoltán; Balogh, Péter Ábrányi; Viskolcz, Béla; Csizmadia, Imre G.

doi:10.5772/18351

Cited by 2 publications

(2 citation statements)

References 17 publications

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“…The global and complex view of these descriptors was defined as conjugativicity in the concept of systems chemistry. 16,17 For example, amidicity percentage is able to predict whether a transamidation reaction takes place under the given conditions or not 10−12 and it can also identify the most reactive amide group of a molecule. It was shown that amide carbonyl groups exhibiting a lower amidicity value were more reactive toward nucleophilic reagents (like amines) than carbonyl groups having a larger amidicity value.…”

Section: Introductionmentioning

confidence: 99%

“…On the other hand, it was demonstrated earlier that the computation of one or a few, easily and quickly computable, quantum mechanical (QM) descriptors such as aromaticity, − amidicity, − carbonylicity, olefinicity, , and others can predict properly and sometimes even quantitatively certain reactivity and selectivity issues. The global and complex view of these descriptors was defined as conjugativicity in the concept of systems chemistry. , For example, amidicity percentage is able to predict whether a transamidation reaction takes place under the given conditions or not − and it can also identify the most reactive amide group of a molecule. It was shown that amide carbonyl groups exhibiting a lower amidicity value were more reactive toward nucleophilic reagents (like amines) than carbonyl groups having a larger amidicity value .…”

Section: Introductionmentioning

confidence: 99%

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Application of the Systems Chemistry Approach on the Ammonolysis of 1-Ethoxycarbonyl- and 1-Phenoxycarbonyl-3-(2-thienyl)oxindoles. A Method to Predict Reactivity

et al. 2012

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The routine prediction of the reactivity of a complex, multifunctional molecule is a challenging and time-consuming procedure. In the last step of the synthesis of the well-known drug substance tenidap, a nonexpected difference was observed between the reactivities of two closely related carbamate moieties, the N-ethoxycarbonyl and the N-phenoxycarbonyl group. A detailed kinetic study, necessitating a significant computational effort, is described in the present paper for this reaction step. On the other hand, the systems chemistry concept, by analyzing the details of the electronic structure and the connections between functional groups in a fast and simple way, is also able to answer this question using various "-icity" parameters (aromaticity, carbonylicity, olefinicity). The complete systems chemistry approach involves all these conjugativicity parameters, while its further simplified version is based on only one key parameter, which is carbonylicity in the present case. The above methods were compared in terms of their predictive power. The results show that the systems chemistry concept, even its one-parameter version, is applicable for the characterization of this challenging reactivity issue.

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Section: Introductionmentioning

confidence: 99%