%0 Journal Article
%T G3 Assisted Rational Design of Chemical Sensor Array Using Carbonitrile Neutral Receptors
%A Ahmad Nazmi Rosli
%A Maizathul Akmam Abu Bakar
%A Ninie Suhana Abdul Manan
%A Pei Meng Woi
%A Vannajan Sanghiran Lee
%A Sharifuddin Md Zain
%A Mohd Rais Ahmad
%A Yatimah Alias
%J Sensors
%D 2013
%I MDPI AG
%R 10.3390/s131013835
%X 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 ¦Ò-p conjugated network. The planar malononitrile-Be(II) complex possibly involves a ¦Ð-network with a cationic methylene carbon. Fabricated potentiometric chemical sensors show distinct signal patterns that can be exploited in sensor array applications.
%K sensor array design
%K carbonitrile neutral receptor
%K G3 theory
%K cation binding energies
%K hyperconjugation
%U http://www.mdpi.com/1424-8220/13/10/13835