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Computational investigation on alcohol nanosensors in combination with carbon nanotube: a Monte Carlo and ab initio simulation

Ionics volume 19, pages 155–164 (2013)Cite this article

Abstract

Single-walled nanocarbons (SWNT) are common nanovehicles of interest for making biosensors more sensitive. Carbon nanotubes (CNTs) have many distinct properties, causing them to be exploited in the development of the next generation of such nanosensors. The keto–enol tautomerization is one of the most common investigated subjects of isomerism in this regard; sensors are devices that are able to detect and change the physical properties of such reactions. Some chemicals with the properties to do keto–enol tautomerization are substituted to CNTs, and the physicochemical properties are simulated. HyperChem is used as the main software to design the CNT sensor, and the main physical properties are calculated after Monte Carlo simulation. In all situations, the energy minimization has been done by MM+, and the fully optimized systems have transferred to Guassian98. After final optimization with 3–21 G, Hartree–Fock (HF) method, SWNT have been linked up to caffeic acid and chlorogenic acid. Then, frequency and intensity were investigated using AM1 and PM3 codes. Also, we determined some nuclear magnetic resonance parameters in the HF method and several basis sets.

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Authors and Affiliations

  1. Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran

    M. Monajjemi

  2. Science and Research Branch, Islamic Azad University, Tehran, Iran

    M. Falahati

  3. Department of Chemistry, Qom Branch, Islamic Azad University, Qom, Iran

    F. Mollaamin

Authors
  1. M. Monajjemi
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  2. M. Falahati
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  3. F. Mollaamin
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Correspondence to M. Monajjemi.

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Monajjemi, M., Falahati, M. & Mollaamin, F. Computational investigation on alcohol nanosensors in combination with carbon nanotube: a Monte Carlo and ab initio simulation. Ionics 19, 155–164 (2013). https://doi.org/10.1007/s11581-012-0708-x

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  • DOI: https://doi.org/10.1007/s11581-012-0708-x

Keywords

  • Caffeic acid
  • Chlorogenic acid
  • Single-walled carbon nanotube