A method for designing a novel class of gold-containing molecules

Abstract

Designing gold-containing molecules by using all-carbon graphyne-like structures as template.

New Understanding on an Old Compound: Insights on the Origin of Chain Sequence Defects and Their Impact on the Electronic Structure of AuCN

“…The less energetic peak in the high-resolution N1s spectra for both samples is extremely weak and broad, but its high sensitivity to the grinding process suggests that it does not belong to adventitious impurities. Although only C�NÀ AuÀ C�N and C�NÀ AuÀ N�C 1D sequences have been experimentally detected in previous works, [16] the presence of trace amounts of the theoretically predicted AuCN phases [25,26] or new nonlinear 1D defects or reagent-derived impurities from the preparation process cannot be discarded.…”

“…A large number of stable phases of AuCN have been theoretically predicted; [25,26] however, they have not been synthesized so far. Although the structure of many of these phases [25,26] does not match the observed features in the XRD patterns, their presence as amorphous components cannot be discarded at this point.…”

The aromatic nature of auracycles and diauracycles based on calculated ring-current strengths

“…Examples of such metal-containing molecules include metallabenzenes, metallabenzenoids, metallabenzynes, (spiro)metalloles, metallapentalenes, and metallapentalynes, which are obtained by the formal replacement of a CH group (or C atom) of the parental molecule by an isolobal metallic fragment. In particular, gold-containing molecular rings can also be constructed by replacing C-CuC-C moieties of organic rings by C-Au-N. 3 Aromaticity itself is an already fuzzy concept, 4,5 but it becomes even fuzzier for this kind of molecules. 6 The main reason is that there is no consensus on the number of occupied metal d orbitals participating in the π binding with the conjugated bonds of the organic fragment, leading to an unclear number of electrons in the conjugated orbitals.…”

“…In particular, gold-containing molecular rings can also be constructed by replacing C–CC–C moieties of organic rings by C–Au–N. 3…”

Excited states of aurocarbons: CASPT2 and CCSD(T) calculations of C2Au2 and C2Au4

“…Clearly, essential is the participation of valence gold atomic orbitals, depending on the distance between participating gold atoms. In addition to our interest of the title molecules, our preliminary calculations show that there is a possibility of tuning excitation energies (EEs), non-linear optical properties and other molecular characteristics of aurocarbons by suitable ligands (L) via the C Au L bonds [2,5,13,[15][16][17] which may potentially enhance the applicability of aurocarbons in various areas of chemistry and physics. This is an alternative way of tuning the electronic excitation spectra of organic molecules by non-metallic atoms, like the nitrogen doping, see, for example, [18].…”