COMPUTATIONAL STRATEGY IN RATIONAL CHOICE OF FUNCTIONAL MONOMERS FOR "ARTIFICIAL RECEPTOR" SYNTHESIS ON MELAMINE
Journal Title: Сенсорна електроніка і мікросистемні технології - Year 2014, Vol 11, Issue 1
Abstract
Geometric and energy characteristics of the pre-polymerisation complexes "functional monomer - template" in a vacuum, water and acetonitrile are investigated with density functional theory (DFT) method at RwB97XD/6-31G(d) level of the theory. Thirteen monomers with different properties are considered as functional monomers. Melamine is used as a template. It is shown that the most energetically favorable complexes of melamine in vacuum with the functional monomers acrylamido-2-methyl-1-propanesulfonic acid (AMPSA), ethylene glycol methacrylate phosphate, itaconic acid, in water and acetonitrile – with AMPSA, itaconic and acrylic acid. The obtained results are useful in rational choice of functional monomers as the best candidate for "artificial receptor" design using technology of molecular imprinting.
Authors and Affiliations
K. M. Мuzyka
Keywords
Related Articles
- EP ID EP399331
- DOI 10.18524/1815-7459.2014.1.108091
- Views 67
- Downloads 0
ANISOTROPY OF BILAYER GRAPHENE CONDUCTIVITY UNDER COMPRESSION ALONG “ARMCHAIR” AND “ZIGZAG” DIRECTIONS
Within a tight binding model formalism we obtained the wave function and band spectrum of strained bilayer graphene (BG), as well as the expressions for the conductivity tensor under strain along “armchair” (x axis) and...
PHYSICS OF NANOTRANSISTORS: 2D MOS ELECTROSTATICS AND VIRTUAL SOURCE MODEL
In the fourth one from the line our new tutorial reviews, directed to serve students, university teachers and researchers, the 2D electrostatics of MOS is considered in detail. It is demonstrated, that 2D electrostatics...
DETERMINATION OF RADIATION DECAY PARAMETERS FOR HEAVY COMPLEX ATOMIC SYSTEMS
The combined relativistic energy approach and relativistic many-body perturbation theory with the zeroth order ab initio model potential optimized one-particle representation are used for precise computing the energy lev...
H2 O2 SENSOR BASED ON MOSFET WITH ACTIVE BACK-GATE PART OF SUBSTRATE
Sensors based on MOSFET with por-Si layer at the back-gate part and with H2О2 catalyst (Pt-nanoparticles) investigation was done. Back-gate changes were done by MASE technology. The porous structure analysis, measurement...
PHYSICAL PROCESSES THAT DETERMINE THE BEHAVIOR OF CURRENT IN N-ZNO/P-SI HETEROJUNCTIONS CREATED BY RF MAGNETRON SPUTTERING
By setting down of ZnO thin films onto p-Si substrates by reactive high-frequency magnetron sputtering method at different growth temperatures and ratios of oxygen and argon partial pressures n-ZnO/p-Si heterostructures...