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Sensors 2013, 13(10), 13835-13860; doi:10.3390/s131013835

G3 Assisted Rational Design of Chemical Sensor Array Using Carbonitrile Neutral Receptors

1
Department of Chemistry, Faculty of Science Building, University of Malaya, Kuala Lumpur 50603, Malaysia
2
NEMS & Photonics Laboratory, MIMOS Berhad, Technology Park Malaysia, Kuala Lumpur 57000, Malaysia
These authors contributed equally to this work.
*
Author to whom correspondence should be addressed.
Received: 20 March 2013 / Revised: 30 July 2013 / Accepted: 16 August 2013 / Published: 14 October 2013
(This article belongs to the Section Chemical Sensors)
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Abstract

Combined computational and experimental strategies for the systematic design of chemical sensor arrays using carbonitrile neutral receptors are presented. Binding energies of acetonitrile, n-pentylcarbonitrile and malononitrile with Ca(II), Mg(II), Be(II) and H+ have been investigated with the B3LYP, G3, CBS-QB3, G4 and MQZVP methods, showing a general trend H+ > Be(II) > Mg(II) > Ca(II). Hydrogen bonding, donor-acceptor and cation-lone pair electron simple models were employed in evaluating the performance of computational methods. Mg(II) is bound to acetonitrile in water by 12.5 kcal/mol, and in the gas phase the receptor is more strongly bound by 33.3 kcal/mol to Mg(II) compared to Ca(II). Interaction of bound cations with carbonitrile reduces the energies of the MOs involved in the proposed σ-p conjugated network. The planar malononitrile-Be(II) complex possibly involves a π-network with a cationic methylene carbon. Fabricated potentiometric chemical sensors show distinct signal patterns that can be exploited in sensor array applications. View Full-Text
Keywords: sensor array design; carbonitrile neutral receptor; G3 theory; cation binding energies; hyperconjugation sensor array design; carbonitrile neutral receptor; G3 theory; cation binding energies; hyperconjugation
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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MDPI and ACS Style

Rosli, A.N.; Bakar, M.A.A.; Manan, N.S.A.; Woi, P.M.; Lee, V.S.; Zain, S.M.; Ahmad, M.R.; Alias, Y. G3 Assisted Rational Design of Chemical Sensor Array Using Carbonitrile Neutral Receptors. Sensors 2013, 13, 13835-13860.

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