Hg-Hg bonding and its influence on the stability of (HgS) clusters.

Pulsed laser ablation of a HgS precursor shows the formation of small cluster ions, (HgS), together with HgS and [(HgS) + S]. The computed structure, atomization energy, and HOMO-LUMO gap energy values of the lowest energy ring singlet show stable (HgS). However, the computed bond conductance of the Hg-Hg bond in (HgS) shows a high value for (HgS) ( = 1.

High Valent Mercury Fluoride Ions.

Mercury fluoride ions formed during the laser ablation of HgF show the formation of six different cluster ion series viz., HgF , Hg F , Hg F , (HgF) , Hg F , and Hg F . Among the different ion series, the observation of high valent HgF indicates the existence of corresponding molecules which signify the remarkable participation of 5d Hg electrons in the chemical bonding with F atoms and thus make Hg a truly transition metal.

Binding of Cu and Cu with peptides: Peptides = oxytocin, Arg -vasopressin, bradykinin, angiotensin-I, substance-P, somatostatin, and neurotensin.

The intrinsic binding ability of 7 natural peptides (oxytocin, arg -vasopressin, bradykinin, angiotensin-I, substance-P, somatostatin, and neurotensin) with copper in 2 different oxidation states (Cu ) derived from different Cu precursor sources have been investigated for their charge-dependent binding characteristics. The peptide-Cu complexes, [M - (n-1)H + nCu ] and [M - (2n-1)H + nCu ], are prepared/generated by the reaction of peptides with CuI solution/Cu-target and CuSO solution and are analyzed by using matrix-assisted laser desorption/ionization (MALDI) time-of-flight mass spectrometry. The MALDI mass spectra of both [M - (n-1)H + nCu ] and [M - (2n-1)H + nCu ] complexes show no mass shift due to the loss of ─H atoms in the main chain ─NH of these peptides by Cu and Cu deprotonation.

Theoretical prediction of rare gas containing hydride cations: HRgBF+ (Rg = He, Ar, Kr, and Xe).

The existence of rare-gas-containing hydride ions of boron (HRgBF(+)) has been predicted by using ab initio quantum chemical methods. The HRgBF(+) ions are obtained by inserting a rare gas (Rg) atom in between the H and B atoms of a HBF(+) ion, and the geometries are optimized for minima as well as transition states using second-order Møller-Plesset perturbation theory (MP2), density functional theory (DFT), and coupled-cluster theory (CCSD(T)) based techniques. The predicted HRgBF(+) ions are found to be metastable, and they exhibit a linear structure at the minima and a nonlinear planar structure at the transition state, corresponding to C∞v and Cs symmetries, respectively.

Characteristics and relaxation dynamics of van der Waals complexes between p-difluorobenzene and Ne.

Characteristics of the single and double Ne van der Waals complexes of p-difluorobenzene (pDFB) have been explored with ultraviolet fluorescence excitation and dispersed fluorescence spectroscopy. Eight S(1)-S(0) fluorescence excitation bands involving six ring modes of pDFB-Ne and two bands of pDFB-Ne(2) have been identified. Band assignments are confirmed by dispersed fluorescence from the pumped band.