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The symmetry constrained geometries of the eight- and nine-vertex polyhedral boranes and haloboranes BnXnz (n = 8 and 9; X = H, F and Cl; z = -2, -1 and 0) were optimized at the B3LYP/6-311+G(d) level and their nucleus-independent chemical shifts (NICS) were calculated using the GIAO method with Kohn-Sham orbitals. Substitution of halogens on borane cages was found to significantly impact not o...

We investigate the nuclear isotropic shielding constants σ((13)C) and σ((17)O) of isomers of retinoic acid and retinal in gas-phase and in chloroform, acetonitrile, methanol, and water solutions via Monte Carlo simulation and quantum mechanics calculations using the GIAO-B3LYP∕6-311++G(2d,2p) approach. Electronic solute polarization effects due to protic and aprotic solvents are included iterat...

High-precision nitrogen NMR shieldings, bulk susceptibility corrected, are reported for dimethyl-N-nitrosamine (I) and diethyl-N-nitrosamine (II) in a variety of solvents which represent a wide range of solvent properties from the point of view of polarity as well as hydrogen bond donor and acceptor strength. The observed range of solvent-induced nitrogen shielding variations of (I) and (II) is...

Six novel 3-alkyl(aryl)-4-(p-nitrobenzoylamino)-4,5-dihydro-1H-1,2,4-triazol-5- ones (2a-f) were synthesized by the reactions of 3-alkyl(aryl)-4-amino-4,5-dihydro-1H- 1,2,4-triazol-5-ones (1a-f) with p-nitrobenzoyl chloride and characterized by elemental analyses and IR, (1)H-NMR, (13)C-NMR and UV spectral data. The newly synthesized compounds 2 were titrated potentiometrically with tetrabutyla...

The H, C and H, C COSY NMR spectra of salicylohydroxamic acid (sha) were measured in DMSO-d6 solution. The B3LYP GIAO method with the 6-311þþG(d,p) basis set was chosen to reproduce the experimental spectra. All possible zusammen and entgegen conformers of monomeric sha were computed. After geometry optimisation (B3LYP/6311þþG(d,p)) only nine independent models of the molecule were shown to be ...

A comprehensive screening of the more recent DFT theoretical approach to structural analysis is presented in this section of theoretical structural analysis. The chemical name of 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-propanamide is usually called as Flutamide (In the present study it is abbreviated as FLT) and is an important and efficacious drug in the treatment of anti-cancer resista...

In this work, experimental and theoretical study on the molecular structure and the vibrational spectra of Maleic anhydride is presented. The vibrational frequencies of the title compound were obtained theoretically by HF and DFT calculations employing the standard 6-311++G(d,p) basis sets for optimized geometry and were compared with Fourier transform infrared spectrum (FTIR) in the range of 1...

Combination of the dithiol N,N'-bis(2-mercaptoethyl)isophthalamide, abbreviated as BDTH2 and as 1, with excess H2SeO3 in aqueous acidic (pH ≈ 1) conditions resulted in precipitation of BDT(S-Se-S) (6), with a (77)Se NMR chemical shift of δ = 675 ppm, and oxidized BDT. When the reaction is conducted under basic conditions Se(IV) is reduced to red Se(0) and oxidized 1. No reaction takes place bet...

The parent allenediazonium monocation H2C[double bond]C[double bond]CH(N2+) and ten of its substituted derivatives XYC[double bond]C[double bond]C(Z)N2+ (with F, CF3, Me, OMe, and Me2N as substituents) were studied by DFT at the B3LYP/6-31++G** level. Except for the Me2N-substituted derivative that forms a monocation-N2 complex, structurally intact allenediazonium ions were obtained as minima i...