We performed DFT calculations, using the DMOL implementation of the COSMO solvent model, to investigate the effect of different dielectric responses of the environment on the structure and electronic configuration of two unsubstituted Schiff base models of retinal, including three and four conjugated double bonds, as well as a monomethylated model. The results show that the application of diffe...

nowadays nmr spectroscopy becomes a powerful tool in chemistry because of the nmr chemical shifts. hartree–fock theory and the gauge-including atomic orbital (giao) methods are used in the calculation of 29si nmr chemical shifts of various silicate species in the silicate solution as initial components for zeolite synthesis both in gas and solution phase. calculations have been performed at geo...

The formation of inclusion complexes of the water-soluble p-sulfonatocalix[n]arenes, where n = 4 or 6, with the Chemical Warfare Agent (CWA) GD, or Soman, and commonly used dialkyl methylphosphonate simulants has been studied by experimental solution NMR methods and by Molecular Mechanics (MMFF) and semi-empirical (PM6) calculations. Complex formation in non-buffered and buffered solutions is d...

The solution structures of two DNA decamers of sequence d(CCACCpxGGAAC).(GTTCCGGTGG) with a chiral alkyl phosphonate moiety (px) have been determined using NMR and restrained molecular dynamics simulations and compared with the solution structure of the unmodified duplex. The (1)H NMR spectra of two samples with pure stereochemistry in the modified phosphate have been assigned. The structures o...

Approximately 80 percent of all synthetic polymers used are cross-linked polymers, unfortunately the characterization of cross-linked polymers has not kept up with their use. This study tries to help in the characterization of cross-linked polymer systems. More specifically the interactions of cross-linked polymer systems with solvents will be probed. Nuclear Magnetic Resonance (NMR) spectromet...

in the present work, the quantum theoretical calculations of the molecular structure of the 1-(1, 3-benzothiazol-2-yl)-3-(thiophene-5-carbonyl) thiourea has been predicted and are evaluated using density functional theory (dft) in gas phase. the geometry of the title compound was optimized by b3lyp/6-311+g and b3lyp/6-311+g* methods and the experimental geometrical parameters of the title compo...

Abstract In‐depth understanding of copolymerization kinetics and the resulting polymer microstructure is crucial for design materials with well‐defined properties. Further, insights regarding impact solvents on allows precisely tuned materials. In this regard, in situ 1 H NMR spectroscopy enables precise monitoring living anionic ring‐opening (AROP) ethylene oxide (EO) glycidyl ethers allyl eth...

MOTIVATION In the light of several ongoing structural genomics projects, faster and more reliable methods for structure calculation from NMR data are in great demand. The major bottleneck in the determination of solution NMR structures is the assignment of NOE peaks (nuclear Overhauser effect). Due to the high complexity of the assignment problem, most NOEs cannot be directly converted into una...

In this paper, NMR and QTAIM analysis for three substituted of T2SA complex was investigated in the gas and four solvents at DFT level. Intermolecular O–H…N hydrogen bonds between 1,2,4,5-Tetrazine and Sulphurous acids enhance the stability of complex.1,2,4,5-Tetrazine is a highly reactive diene for [4+2] inverse-Diels–Alder cycloaddition processes and an excellent precursor to attain the pyrid...