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

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

1,* email, 1,†email, 1,†email, 1,†email, 1,†email, 1,†email, 2,†email and 1,†email
Received: 20 March 2013; in revised form: 30 July 2013 / Accepted: 16 August 2013 / Published: 14 October 2013
(This article belongs to the Section Physical Sensors)
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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.
Keywords: sensor array design; carbonitrile neutral receptor; G3 theory; cation binding energies; hyperconjugation
PDF Full-text Download PDF Full-Text [1407 KB, uploaded 21 June 2014 09:39 CEST]

Export to BibTeX |
EndNote


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.

AMA Style

Rosli AN, Bakar MAA, Manan NSA, Woi PM, Lee VS, Zain SM, Ahmad MR, Alias Y. G3 Assisted Rational Design of Chemical Sensor Array Using Carbonitrile Neutral Receptors. Sensors. 2013; 13(10):13835-13860.

Chicago/Turabian Style

Rosli, Ahmad N.; Bakar, Maizathul A.A.; Manan, Ninie S.A.; Woi, Pei M.; Lee, Vannajan S.; Zain, Sharifuddin M.; Ahmad, Mohd R.; Alias, Yatimah. 2013. "G3 Assisted Rational Design of Chemical Sensor Array Using Carbonitrile Neutral Receptors." Sensors 13, no. 10: 13835-13860.

Sensors EISSN 1424-8220 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert