The four known diiodine complexes have distinct geometries. These turn out, as we demonstrate by a bonding analysis, to be a direct consequence of diiodine acting as an acceptor in one set, the van Koten complexes, and as a donor in the Cotton, Dikarev, and Petrukhina extended structure. The primary analytical tool utilized is perturbation theory within the natural bond orbital (NBO) framework,...

The single-conformation spectroscopy of two model γ-peptides has been studied under jet-cooled conditions in the gas phase. The methyl-capped triamides, Ac-γ(2)-hPhe-γ(2)-hAla-NHMe and Ac-γ(2)-hAla-γ(2)-hPhe-NHMe, were probed by resonant two-photon ionization (R2PI) and resonant ion-dip infrared (RIDIR) spectroscopies. Four conformers of Ac-γ(2)-hPhe-γ(2)-hAla-NHMe and three of Ac-γ(2)-hAla-γ(2...

In this study, a density functional theory (DFT) study has been carried out to investigate the mechanisms of Rh(I)-catalyzed carbenoid carbon insertion into a C-C bond reaction between benzocyclobutenol (R1) and diazoester (R2). The calculated results indicate that the reaction proceeds through five stages: deprotonation of R1, cleavage of the C-C bond, carbenoid carbon insertion, intramolecula...

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...

[CuL2(OH2)]$1.5H2O (1), [CuL2(bpy)]$0.66H2O (2) and [CuLQ(OH2)]$H2O (3) (HL 1⁄4 sulfamethazine, bpy 1⁄4 2,20-bipyridine and HQ 1⁄4 8-hydroxyquinoline) complexes were prepared, characterized (elemental analysis, infrared spectroscopy, thermogravimetric analysis, ultraviolet-visible spectroscopy, magnetic and conductivity measurement), and tested for their antibacterial activity. Coordination of ...

The macrocylic ligand, 1,8-dimethyl-1,3,6,8,10,13-hexaazacyclotetradecane (MHACD) was synthesized by the demetallation of its freshly synthesized Ni(II) complex (NiMHACD). Successful synthesis of NiMHACD and the free ligand (MHACD) was confirmed by various characterization techniques, including Fourier transform infra-red (FT-IR), proton nuclear magnetic resonance (¹H-NMR), carbon-13 nuclear ma...

Conformational changes in ribose are well-known to play a significant role in biomolecular identification. The mechanism of selectivity towards C3'-endo conformation (conformer b) in ribose of 2-thiouridine has been studied using DFT (B3LYP) and MP2 methodology, together with 6-31+G(d,p) basis set. The polarity of the C2S2 bond is enhanced due to the orientation of H2' towards the S2 atoms, whi...

Four different new Schiff basses tethered indolyl-triazole-3-thione hybrid were designed and synthesized. X-ray single crystal structure, tautomerism, DFT, NBO Hirshfeld analysis explored. crystallographic investigations with the aid of calculations used to analyze molecular packing studied systems. The H···H, H···C, S···H, Br···C, O···H, C···C N···H interactions are most important in 3. In cas...