TY  -  
T1  - Predicting Stable Molecular Structures for (RNC)(2)(AuX)-X-I Complexes 
SN  -  /  
UR  - http://hdl.handle.net/10138/319303 
T3  -  
A1  - Sundholm, Dage; Rabaa, Hassan; Chiheb, Mohammed; Balch, Alan L. 
A2  -  
PB  -  
Y1  - 2019 
LA  - eng 
AB  - Calculations have been performed at the MP2 and DFT levels for investigating the reasons for the difficulties in synthesizing bis(isocyanide)gold(I) halide complexes. Three-coordinated gold(I) complexes of the type (R3P)(2)(AuX)-X-I (1) can be synthesized, whereas the analogous isocyanide complexes (RNC)(2)(AuX)-X-I (2) are not experimentally known. The molecular structures of (R3P)(2)(AuX)-X-I (X = Cl, Br, and I) and (RNC)(2)(AuX)-X-I with X = halide, cyanide, nitrite, methylthiolate, and thioc... 
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OP  -  
KW  - AB-INITIO; AU; AUROPHILIC INTERACTIONS; Ab initio calculations; BASIS-SETS; CARBENE COMPLEXES; CHEMISTRY; DINUCLEAR GOLD(I) COMPLEXES; Density functional calculations; Gold; ISOCYANIDE; LUMINESCENCE; Molecular modeling; SOLID-STATE; Structure elucidation; 116 Chemical sciences 
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ER  -