A set of 42 molecules with N-F, O-F, N-Cl, P-F, and As-F bonds has been investigated in the search for potential bond anomalies, which lead to reverse bond length-bond strength (BLBS) relationships. The intrinsic strength of each bond investigated has been determined by the local stretching force constant obtained at the CCSD(T)/aug-cc-pVTZ level of theory. N-F or O-F bond anomalies were found ...

By virtue of the stereochemical effect of the lone-electron pair located on the trigonal-pyramidal-AsO3 groups and the one-pot self-assembly strategy in the conventional aqueous solution, a series of novel lanthanide-bridging and lone-electron-pair active trigonal-pyramidal-AsO3 inducing nanosized poly(polyoxotungstate) aggregates [H2N(CH3)2]6 Na24H16{[Ln10W16(H2O)30O50](B-α-AsW9O33)8}·97H2O [L...

$M\mathrm{P}{X}_{3}$ ($M=\mathrm{metals}$; $X=\mathrm{S}\phantom{\rule{0.28em}{0ex}}\mathrm{or}\phantom{\rule{0.28em}{0ex}}\mathrm{Se}$) represents a large family of van der Waals (vdW) materials featuring P-P dimers $\ensuremath{\sim}2.3\phantom{\rule{0.16em}{0ex}}\AA{}$ separation. A dramatic alteration its electrical transport properties, such as metal-insulator transition, has not been real...

Semi-empirical PM3 calculations have been performed with MOPAC 6.0 programme to study conformational analysis of different stereoisomer of 3-methyl-2-benzothiazolylidenaminodichlorophosphine (I) and their rotational energy surfaces to find the most stable conformation. The geometry optimization of four possible conformers of I gives rise to two minimum energy structures of IA and IB having syn ...

We report the first UV-vis spectroscopic study of bromine molecules confined in clathrate hydrate cages. Bromine in its natural hydrate occupies 51262 and 51263 lattice cavities. Bromine also can be encapsulated into the larger 51264 cages of a type II hydrate formed mainly from tetrahydrofuran or dichloromethane and water. The visible spectra of the enclathrated halogen molecule retain the spe...

Aniline-methanol mixed clusters are ionized by single photon vacuum ultraviolet (VUV, 118 nm) radiation with which absorption to an excited intermediate S(1) state is not required. Aniline ion (An(+)), a series of (An)(n)(+)-(CH(3)OH)(m) (n = 1, 2) cluster ions, and their hydrogenated cluster ions, (An)(n)(+)-(CH(3)OH)(m)H (n = 1, 2) are observed by mass spectrometry. Infrared (IR) absorption s...