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Herald Of Technological University
Article . 2010
Data sources: CyberLeninka - Russian open access scientific library
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Теоретическое изучение конкуренции различных механизмов газофазного распада ароматических нитросоединений с водородсодержащими заместителями. 3. Влияние молекулярной структуры на геометрию переходного состояния и энтальпию активации реакции внутримолекулярного переноса водорода

descriptionPublicationkeyboard_double_arrow_right Article 01 Jan 2010 Russian Publisher:Федеральное государственное бюджетное образовательное учреждение высшего профессионального образования «Казанский национальный исследовательский технологический университет»Journal:Вестник Казанского технологического университета (issn: 1998-7072, Copyright policy )

Теоретическое изучение конкуренции различных механизмов газофазного распада ароматических нитросоединений с водородсодержащими заместителями. 3. Влияние молекулярной структуры на геометрию переходного состояния и энтальпию активации реакции внутримолекулярного переноса водорода

Abstract

С использованием квантово-химического метода B3LYP рассчитаны основные геометрические параметры переходного состояния и энтальпия активации реакции переноса водорода от водородсодержащего заместителя к нитргогруппе.With use of quantum-chemical method B3LYP the basic geometric parameters of the transition state and the activation enthalpy of the reaction of hydrogen transfer from hydrogen-containing substituents to nitrogroup are calculated.

Keywords

КВАНТОВО-ХИМИЧЕСКИЙ РАСЧЕТ,DFT-МЕТОД,АРОМАТИЧЕСКИЕ НИТРОСОЕДИНЕНИЯ,ВНУТРИМОЛЕКУЛЯРНЫЙ ПЕРЕНОС ВОДОРОДА

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
Average
Average
Average
gold