Molecularly imprinted polymers for detection of explosives: computational study on molecular interactions of 2,6-dinitrotoluene and methacrylic acid complex

[1]  Parviz Norouzi,et al.  A new molecularly imprinted polymer (MIP)-based electrochemical sensor for monitoring 2,4,6-trinitrotoluene (TNT) in natural waters and soil samples. , 2010, Biosensors & bioelectronics.

[2]  G. Zachariadis,et al.  Speciation of organotin compounds in urine by GC-MIP-AED and GC-MS after ethylation and liquid-liquid extraction. , 2009, Journal of chromatography. B, Analytical technologies in the biomedical and life sciences.

[3]  H. Badawi,et al.  Rotational barriers in monomeric CH2=CX-COOH and CH2=CX-CONH2 (X is H or CH3) and vibrational analysis of methacrylic acid and methacrylamide. , 2007, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

[4]  Jürgen Hürttlen,et al.  Gas phase detection of explosives such as 2,4,6-trinitrotoluene by molecularly imprinted polymers. , 2007, Analytica chimica acta.

[5]  Liliana F. Alzate,et al.  Density functional theory treatment of the structures and vibrational frequencies of 2,4- and 2,6-dinitrotoluenes , 2006 .

[6]  A. Lattes,et al.  Benefit of liquid crystal moieties in the MIP technique. , 2006, Analytica chimica acta.

[7]  P. Cormack,et al.  Molecularly imprinted polymers: synthesis and characterisation. , 2004, Journal of chromatography. B, Analytical technologies in the biomedical and life sciences.

[8]  J. Bertrán,et al.  Effect of Counterpoise Correction on the Geometries and Vibrational Frequencies of Hydrogen Bonded Systems , 2001 .

[9]  Miquel Duran,et al.  How does basis set superposition error change the potential surfaces for hydrogen-bonded dimers? , 1996 .

[10]  Mark S. Gordon,et al.  General atomic and molecular electronic structure system , 1993, J. Comput. Chem..

[11]  A. Becke.  Density-functional thermochemistry. III. The role of exact exchange , 1993 .

[12]  W. Andrzej Sokalski,et al.  AN EFFICIENT PROCEDURE FOR DECOMPOSITION OF THE SCF INTERACTION ENERGY INTO COMPONENTS WITH REDUCED BASIS SET DEPENDENCE , 1988 .

[13]  Parr,et al.  Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. , 1988, Physical review. B, Condensed matter.

[14]  F. Weinhold,et al.  Natural population analysis , 1985 .

[15]  S. H. Vosko,et al.  Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis , 1980 .

[16]  J. Pople,et al.  Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic Molecules , 1971 .

[17]  S. F. Boys,et al.  The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors , 1970 .

[18]  M. Plesset,et al.  Note on an Approximation Treatment for Many-Electron Systems , 1934 .

[19]  R. Parr.  Density-functional theory of atoms and molecules , 1989 .