thiolate ligands
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Author(s):  
Asma Nahaei ◽  
Zeinab Mandegani ◽  
Samira Chamyani ◽  
Masood Fereidoonnezhad ◽  
Hamid R. Shahsavari ◽  
...  

2022 ◽  
Author(s):  
Maya Khatun ◽  
Sayan Paul ◽  
Saikat Roy ◽  
Subhasis Dey ◽  
Anakuthil Anoop

We present a benchmark study on popular density functionals for their efficiency and accuracy in the geometry and relative stability of gold-thiolate nanoclusters taking Au3(SMe)3 isomers. We have used normalized mean absolute error (NMAE) analysis as a parameter to compare the results with the reference methods - DLPNO-CCSD(T) and RI-SCS-MP2. We have also compared the performance on the thiolate interaction energy of the stable geometries using the results from our benchmark study. One of the promising functional is PBE that shows robust performance for geometry optimization. On the other hand, M06-2X stands out as the proper choice for the relative energies of the clusters. With the selected methods, we have analyzed the gold-sulfur interaction in Au3(SMe)3 and a comparison is made with AuSMe. The bonding analysis has revealed a partial covalency between gold and sulfur atoms in general. On going from AuSMe to Au3(SMe)3, a substantial flow of charge from gold atoms to thiolate ligands as a result of the increase in gold s-d hybridization. As the s-d mixing in Au increases, the main character of Au-S interaction shifts from covalent to ionic. Hence, a covalent-charge-transfer interaction dominates in gold-sulfur bonding and gives rise to a charge-shift bonding.


Author(s):  
Riccardo Bondi ◽  
Miljan Z. Ćorović ◽  
Michael Buchsteiner ◽  
Carina Vidovič ◽  
Ferdinand Belaj ◽  
...  

Author(s):  
Madeleine A. Ehweiner ◽  
Miljan Z. Ćorović ◽  
Ferdinand Belaj ◽  
Nadia C. Mösch‐Zanetti

2021 ◽  
Vol 3 (1) ◽  
pp. 0210102
Author(s):  
Masahiro Mikuriya ◽  
Atsushi Fujita ◽  
Takanori Kotera ◽  
Daisuke Yoshioka ◽  
Hiroshi Sakiyama ◽  
...  

New trinuclear CoII complexes, [{Co(apaet)2}2Co]X2 (apaet– = 2-[(3-aminopropyl)amino]ethanethiolato; X = SCN (1), ClO4 (2), NO3 (3), Cl (4), Br (5), I (6)) and [{Co(apampt)2}2Co]X2 (apampt– = 1-[(3-aminopropyl)amino]-2-methylpropane-2-thiolato; X = NO3(7), ClO4 (8), Cl (9), Br (10), I (11)), and mononuclear CoIII complexes, [Co(apaet)2]X (X = ClO4 (12), NO3 (13)), were synthesized. Single-crystal X-ray crystallography of 1 and 7 confirmed that the trinuclear complexes have a linear arrangement of octahedral CoIIS2N4-tetrahedral CoIIS4-octahedral CoIIS2N4 chromophores where two thiolate ligands are coordinated to each terminal Co atom in a mer coordination mode and the two thiolato S atoms are further bound to the central Co atom, which is consistent with the electronic spectra and antiferromagnetic properties


2021 ◽  
Vol 292 ◽  
pp. 468-481 ◽  
Author(s):  
Lijie Zhang ◽  
Xujun Liang ◽  
Quanying Wang ◽  
Yaoling Zhang ◽  
Xiangping Yin ◽  
...  

Author(s):  
Bihan Zhang ◽  
Zhennan Wu ◽  
Yitao Cao ◽  
Qiaofeng Yao ◽  
Jianping Xie

2020 ◽  
Vol 59 (19) ◽  
pp. 14577-14593
Author(s):  
Madeleine A. Ehweiner ◽  
Fabian Wiedemaier ◽  
Ferdinand Belaj ◽  
Nadia C. Mösch-Zanetti

Author(s):  
Jing-Long Liu ◽  
Feng Hu ◽  
Ming-Ming Sheng ◽  
Ai-Quan Jia ◽  
Qian-Feng Zhang

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