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 49
- Downloads 0
OPTIMIZATION OF THE STRUCTURE AND ALGORITHM OF THE WORK OF THE HIGHLY-SENSITIVE MULTI-SENSORS SYSTEM WITH IMPEDANCE TRANSDUCERS
The paper considers the new method of parallel-sequential transformation of signals for multi-parameter studies of fast processes using highly sensitive multi-biosensor systems. The developed solution allows to obtain 18...
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...
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...
LESSONS OF NANOELECTRONICS: SPIN TRANSPORT AND QUANTUM SPIN HALL EFFECT BY «BOTTOM – UP» APPROACH
Spin transport within the Non-Еquilibrium Green's Functions (NEGF) method in the spinor representation, in particular, spin valve, rotating magnetic contacts, spin precession and rotating spins, Zeeman and Rashba spin Ha...
OPTIMIZATION OF POROUS SILICON CHARACTERISTICS FOR SOLAR BATTERIES
The aim is to form the anti-reflective layers of porous silicon on the solar cell surface in the presence of the current-collecting contact comb at the effective area, as well as the study of the state of front contact s...