Interaction of the Important Species HNO and HFSO2 in the Atmosphere: Theoretical Study of the NOH and SOH Blue-Shifted Hydrogen Bonds
Ab initio molecular orbital and density functional theory (dft) in conjunction with different basis sets calculations were performed to study the n-h center dot center dot center dot o and s-h center dot center dot center dot o blue-shifted h-bonds in the hno center dot center dot center dot hfso2 complex. the geometric structures, vibrational frequencies, and interaction energies were calculated by both standard and cp-corrected methods. natural bond orbital (nbo) analysis was used to investigate the origin of blue-shifted h-bonds, showing that the decrease in the sigma*(n-h) and sigma*(s-h) is due to the electron density redistribution effect. the structure reorganization effect on the blue-shifted hydrogen bonds was discussed in detail. (c) 2006 wiley periodicals, inc.
The treatment of graphene oxide (GO) with potassium thioacetate followed by an aqueous work-up yields a new material via the ring-opening of the epoxide groups. The new material is a thiol-functionalized GO (GO-SH) which is able to undergo further functionalization. Reaction with butyl bromide gives another new material, GO-SBu, which shows significantly enhanced thermal stability compared to both GO and GO-SH. The thiol-functionalized GO material showed a high affinity for gold, as demonstrated by the selective deposition of a high density of gold nanoparticles.