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T1 - Predicting Stable Molecular Structures for (RNC)(2)(AuX)-X-I Complexes
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UR - http://hdl.handle.net/10138/319303
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A1 - Sundholm, Dage; Rabaa, Hassan; Chiheb, Mohammed; Balch, Alan L.
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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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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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