Computational Investigation on Alcohol Nano Sensors in Combination with Carbon Nanotube; A Monte Carlo and Ab Initio Simulation

Subject Areas : Journal of Physical & Theoretical Chemistry

M. Falahati ¹ , M. Monajjemi ²

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Received: 2015-05-30 Accepted : 2015-05-30 Published : 2011-02-01

Keywords: Caffeic Acid, Chloro-genic acid, Hydrazine, keto and enol tautomerism, Single-walled carbon&#x0D, &#x0D, nanotub,

Abstract :

Single walled nanotubes (SWNT) are common interested nanovehicle to make biosensors more sensitive.Carbon nanotubes (CNTs) have many distinct properties make them to be exploited to develop the nextgeneration of such nano sensors .The Keto-Enol tautomerization is one of the most common investigatedsubjects of isomerism in this regards, sensors are devices that are able to detect and change the physicalproperties of such reactions to measurable electrical signal. Some chemicals with the properties to do Keto-Enoltautomerization are substituted to CNTs and the physico chemical properties are simulated. Hyperchem is usedas main software to design the CNT Sensor and the main physical properties are calculated after monte carlosimulation. The systems have been optimized at first by UFF method. In all situation the energy minimizationhave been done by MAC and the frilly optimized systems have transferred to Guassian98, after finaloptimization with 6-31G , 1-IF method. The stability, electrical changes and physico chemical properties werecalculated and compared to find in which situation Caffeic Acid and SWNT have the most stability state.