A New Exploration of the Torsional Energy Surface of N-Pentane Using Molecular Modeling Software

A New Exploration of the Torsional Energy Surface of N-Pentane Using Molecular Modeling Software

The torsional potential energy surface of a chemical compounds, the accessible conformations at a specified temperature and the transition states that connect these confirmations establishes many chemical properties such as dynamic behavior, reactivity and biological activity. A conformational searc...

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Veröffentlicht in:Journal of chemical education 2005-12, Vol.82 (12)
Hauptverfasser: Galembeck, Sergio E, Caramori, Giovanni F, Romero, Jose Ricardo
Format: Artikel
Sprache:eng
Schlagworte:
Advanced Students
Chemistry
Computer Software
Graduate Students
Molecular Structure
Science Instruction
Undergraduate Students
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Zusammenfassung:The torsional potential energy surface of a chemical compounds, the accessible conformations at a specified temperature and the transition states that connect these confirmations establishes many chemical properties such as dynamic behavior, reactivity and biological activity. A conformational search of n-pentane is presented using computational excrement designed for advance undergraduate students and beginning graduate students.
ISSN:0021-9584