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INVESTIGATING THE EFFECTS OF HETROATOMS ON UNIDIRECTIONAL ROTARY MOLECULAR MOTORS BASED ON AB INITIO COMPUTATION

Publish Year: 1392
Type: Conference paper
Language: English
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NCNC01_506

Index date: 5 September 2013

INVESTIGATING THE EFFECTS OF HETROATOMS ON UNIDIRECTIONAL ROTARY MOLECULAR MOTORS BASED ON AB INITIO COMPUTATION abstract

In this paper have focused on construction of devices based on helical alkenes, which display a unidirectional rotation around the central C-Cdouble bond in four isomerization. As a result, arepetitive 360° rotation is possible for this compound. These steps induced by light and temperature changes. Ab initio quantum mechanicalcalculations showed the function of the light-driven motors and revealed that these compounds have morestable isomers with axial orientation of the methyl substituent than equatorial orientation. The theoretical study of the hetro-atoms effect on these motors showed that stability has changed.

INVESTIGATING THE EFFECTS OF HETROATOMS ON UNIDIRECTIONAL ROTARY MOLECULAR MOTORS BASED ON AB INITIO COMPUTATION Keywords:

INVESTIGATING THE EFFECTS OF HETROATOMS ON UNIDIRECTIONAL ROTARY MOLECULAR MOTORS BASED ON AB INITIO COMPUTATION authors

Fatemeh Fallahpour

Department of Chemistry, Faculty of basic science, Central Tehran Branch, Islamic Azad University

Marjaneh Marjaneh

Department of Chemistry, Faculty of basic science, Central Tehran Branch, Islamic Azad University

Nader Zebarjad Shiraz

Zebarjad Shiraz