The structural stabilities, geometry and electronic properties of C24 and some its heterofullerenederivatives are compared at the B3LYP/6-311-EFG**//B3LYP/6-31+G* level of theory. Vibrationalfrequency calculations show that all the systems are true minima. The calculated binding energies ofheterofullerenes show C24 as the, most stable fullerenes by 9.03eV/atom. While decreasing bindingenergy in...

In this communication, we report enhancements of nuclear spin polarization by dynamic nuclear polarization (DNP) in static and spinning solids at a magnetic field strength of 9T (250 GHz for g = 2 electrons, 380 MHz for 1H). In these experiments, 1H enhancements of up to 170 ± 50 have been observed in 1-13C-glycine dispersed in a 60:40 glycerol/water matrix at temperatures of 20 K; in addition,...

Sum-over-states density functional perturbation theory �SOS-DFPT� has been used to calculate 13C, 15N, and 17O NMR chemical shifts of 20 molecules, for which accurate experimental gas-phase values are available. Compared to Hartree–Fock �HF�, SOS-DFPT leads to improved chemical shift values and approaches the degree of accuracy obtained with second order Mo”ller–Plesset perturbation theory �MP2...

in this paper, the hydrogen bonding (hb) effects on the nmr chemical shifts of selected atoms in serineand serine-nh2o complexes (from one to ten water molecules) have been investigated with quantummechanical calculations of the 15n and 13c tensors. interaction with water molecules causes importantchanges in geometry and electronic structure of serine.for the compound studied, the most importan...

A series of N,N?-disubstituted selenoureas containing an adamantane fragment have been synthesized in 23–75% yields. Procedures for the isolation and purification aromatic isoselenocyanates improved. The chemical shift C=Se carbon nucleus 13C NMR spectra has refined. found to be promising as inhibitors not only epoxide hydrolase (sEH-H) but also phosphatase domains (sEH-P) human soluble hydrola...

Trying to answer the intriguing and fundamental question related chiral induction/amplification at origin of homochirality in Nature: “Is there a relationship between enantiomeric isotopic fractionation carbon 13 molecules?” is difficult but stimulating challenge. Although isotropic 13C-PSIA NMR promising tool for determination (13C/12C) ratios capable providing key 13C data understanding react...

Dimethyl (z)-2-[(2-methyl-5-oxo-1-cyclopentyl)oxy]-2-butenedioate has been synthesized using one-pot three component reaction between N-isocyaniminotriphenylphosphorane (Ph3PNNC), 3-methylcyclopentene-1,2-dione and dimethyl acetylenedicarboxylate. Also, optimized geometry and nuclear magnetic resonance ( NMR ) of the title compound are evaluated using HF and B3LYP methods and 6-311+G(d) basis s...