TY  -  
T1  - Insights into Molecular Structures and Optical Properties of Stacked [Au-3(RN=CR ')(3)](n) Complexes 
SN  -  /  
UR  - http://hdl.handle.net/10138/309503 
T3  -  
A1  - Rabaa, Hassan; Omary, Mohammad A.; Taubert, Stefan; Sundholm, Dage 
A2  -  
PB  -  
Y1  - 2018 
LA  - eng 
AB  - The molecular structure of stacked cyclic trinuclear gold(I) complexes [Au-3(RN=CR'(3)](n), with n = 1-4, where R = H, methyl (Me), cyclopentyl ((c)Pe), and phenyl (Ph) and R' = OH and methoxy (OMe) were studied computationally at the second-order Moller-Plesset (MP2) and density functional theory (DFT) levels of theory. At the DFT level, the aurophilic and dispersion interactions were accounted for by using the TPSS functional in combination with the semiempirical D3 correction. The structure o... 
VO  -  
IS  -  
SP  -  
OP  -  
KW  - TRINUCLEAR GOLD(I) COMPLEXES; DENSITY-FUNCTIONAL THEORY; AUXILIARY BASIS-SETS; ELECTRONIC-STRUCTURE; AUROPHILIC INTERACTIONS; IDENTITY APPROXIMATION; EXCITED-STATES; HARTREE-FOCK; MODEL CC2; LUMINESCENCE; 116 Chemical sciences; 114 Physical sciences 
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ER  -