Closed-shell d¹⁰–d¹⁰ in [AuCl(CNR)]_n and [AuCl(CO)]_n (n = 1, 2; R = –H, –CH₃, –Cy) complexes: quantum chemistry study of their electronic and optical properties

Abstract

The [AuCl(CNR)] and [AuCl(CO)] (R = –H, –CH3, –Cy) complexes were modeled and their electronic and optical properties described.

Closed-shell d10–d10 mechanochromic [AuPh(CNPh)]n complex: quantum chemistry electronic and optical properties

“…Aurophilic interactions are considered to be the main factor responsible for electronic spectroscopic features in most complexes, which have been proven to be highly dependent on the Au–Au distance. 50,88 This was shown in the previous section. The obtained emission energies, the Au–Au distance in the ground state and excited states (S 1 and T 1 ) of II y and I b dimers are listed in Table 3.…”

“… 52 In the case of more extensive systems, the DFT method is usually preferred because of its better performance, although sacrificing accuracy. 53 …”

“…52 In the case of more extensive systems, the DFT method is usually preferred because of its better performance, although sacricing accuracy. 53 The aurophilic interactions have been evidenced by absorption and emission behavior in several complexes where these interactions are present. [16][17][18][19][20] The photophysical properties of gold complexes undergo signicant changes when Au-Au interactions are established.…”