We examined complexes between cucurbit[6]uril and each of ortho-, meta-, and para-phenylenediamine using computational methods, Fourier transform ion cyclotron resonance mass spectrometry, and ion mobility spectrometry. These fundamental gas phase studies show that the lowest energy binding sites for ortho- and meta-phenylenediamine are on the exterior of cucurbit[6]uril, whereas para-phenylene...

Computational studies on three tautomeric forms of four 1,5,6,7-tetrahydro- 4H-indazol-4-one derivatives: 1,5,6,7-tetrahydro-4H-indazol-4-one (1), 6,6-dimethyl- 1,5,6,7-tetrahydro-4H-indazol-4-one (2), 3-methyl-1,5,6,7-tetrahydro-4H-indazol-4-one (3) and 3,6,6-trimethyl-1,5,6,7-tetrahydro-4H-indazol-4-one (4), have been performed at different levels, ranging from semiempirical AM1, ab initio Ha...

structural and magnetic properties of purine and pyrimidine nucleotides (cmp, ump, dtmp, amp, gmp, imp) were studied at different levels of ab initio molecular orbital theory. these calculations were performed at the hartree-fock level and density functional b3lyp methods. geometries were fully optimized by following cs symmetry restrictions. the standard 6-31g** basis set which includes polari...

This study involves the synthesis of title molecule 1H-IMAP, characterized by using FT-IR spectrum and theoretical calculation optimized geometrical parameters most stable structure 1H-IMAP computation its vibrational frequencies Hartree-Fock(HF) method basis sets 6-31G(d,p), HF/6-311G(d,p) Density functional theory (DFT) set B3LYP/6-31G(d,p) has been made Gaussion 03 software compared both exp...

In this study, the drug atenolol on C60 fullerene were the drug and its derivatives were optimized fullerene. NBO and NMR for complex computations required in the HF/6-31G (d) and B3LYP/6-31G (d) quantum chemistry method was used. Mechanical quantum calculations in theory level of B3LYP/6-31G were performed on structure of atenolol and nano fullerene atenolol with different positions...

The aim of this work is to convince practitioners of (31)P NMR methods to regard simple GIAO quantum chemical calculations as a safe tool in structural analysis of organophosphorus compounds. A comparative analysis of calculated GIAO versus experimental (31)P NMR chemical shifts (CSs) for a wide range of phosphorus containing model compounds was carried out. A variety of combinations (at the HF...

Ab initio calculations of a chemical shift at the HF/6-31G(d,p)//B3LYP/6-31G(d) level on a model system representing the interaction between Zn++ and the thiazoline ring of Bacitracin A is used for studying the binding mode between the metal ion and the ring system. The simulations show that a reinterpretation of the shift effects seen in the NMR spectra of the zinc–Bacitracin A complex may be ...

The intermolecular forces between anti–cancer molecules such as Cisplatin, Carboplatin, Oxaliplatin, Nedaplatin, Lobaplatin, Heptaplatin, Dicycloplatin, Eleutherobin, Epothilone B, Discodermolide and Taxol (Figures 1 and 2) and tumor multiple organs or tissues are of great importance in many areas of science including medicine, chemotherapy, pharmacology, medicinal chemistry, pharmaceutical che...