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G3 assisted rational design of chemical sensor array using carbonitrile neutral receptors.

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 ?-p conjugated network. The planar malononitrile-Be(II) complex possibly involves a ?-network with a cationic methylene carbon. Fabricated potentiometric chemical sensors show distinct signal patterns that can be exploited in sensor array applications.

SUBMITTER: Rosli AN

PROVIDER: S-EPMC3859094 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature

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G3 assisted rational design of chemical sensor array using carbonitrile neutral receptors.

Rosli Ahmad Nazmi AN Bakar Maizathul Akmam Abu MA Manan Ninie Suhana Abdul NS Woi Pei Meng PM Lee Vannajan Sanghiran VS Zain Sharifuddin Md SM Ahmad Mohd Rais MR Alias Yatimah Y

Sensors (Basel, Switzerland) 20131014 10

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 ...[more]

PMID: 24129020

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G3 assisted rational design of chemical sensor array using carbonitrile neutral receptors.

Publications

G3 assisted rational design of chemical sensor array using carbonitrile neutral receptors.

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