caa a22 4500 605511071 CHVBK 20210128100649.0 cr unu---uuuuu 210128e20150601xx s 000 0 eng 10.1007/s00894-015-2710-5 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2710-5 Ligand effects due to resonance character in LAuCCH− (L = F, Cl, Br, I, CCH) complexes: an NBO/NRT analysis [Elektronische Daten] [Guiqiu Zhang, Hui Wang, Huanjing Yue, Hong Li, Shengnan Zhang, Lei Fu] The organogold complexes of LAuCCH− (L = F, Cl, Br, I, CCH) were investigated using natural bond orbital/natural resonance theory (NBO/NRT) methods. The NBO/NRT results strongly support the general resonance-type three-center-four-electron (3c/4e) picture of LAuCCH: L−: Au-CCH ↔ L-Au :CCH−, arising from hyperconjugation interactions. The sums of ionic and covalent contributions to both L-Au and Au-CCH bonds are all slightly larger than that due to the additional π-back bonding within the 3c/4e hyperbonded triad. This complementary relationship between L-Au and Au-CCH bond orders implies a competing relationship between the ancillary ligand and CCH around the gold atom. We discuss the ligand effects in the LAuCCH− series on the basis of this competing relationship. Springer-Verlag Berlin Heidelberg, 2015 Organogold complexes nationallicence 3c/4e hyperbonding nationallicence Resonance nationallicence Ligand effects nationallicence Zhang Guiqiu College of Chemistry, Chemical Engineering and Materials Science, Collaborative Innovation Center of Functionalized Probes for Chemical Imaging, Key Laboratory of Molecular and Nano Probes, Ministry of Education, Shandong Normal University, Wenhua East Road 88, 250014, Jinan, Shandong, People's Republic of China aut Wang Hui College of Chemistry, Chemical Engineering and Materials Science, Collaborative Innovation Center of Functionalized Probes for Chemical Imaging, Key Laboratory of Molecular and Nano Probes, Ministry of Education, Shandong Normal University, Wenhua East Road 88, 250014, Jinan, Shandong, People's Republic of China aut Yue Huanjing College of Chemistry, Chemical Engineering and Materials Science, Collaborative Innovation Center of Functionalized Probes for Chemical Imaging, Key Laboratory of Molecular and Nano Probes, Ministry of Education, Shandong Normal University, Wenhua East Road 88, 250014, Jinan, Shandong, People's Republic of China aut Li Hong College of Chemistry, Chemical Engineering and Materials Science, Collaborative Innovation Center of Functionalized Probes for Chemical Imaging, Key Laboratory of Molecular and Nano Probes, Ministry of Education, Shandong Normal University, Wenhua East Road 88, 250014, Jinan, Shandong, People's Republic of China aut Zhang Shengnan College of Chemistry, Chemical Engineering and Materials Science, Collaborative Innovation Center of Functionalized Probes for Chemical Imaging, Key Laboratory of Molecular and Nano Probes, Ministry of Education, Shandong Normal University, Wenhua East Road 88, 250014, Jinan, Shandong, People's Republic of China aut Fu Lei College of Chemistry, Chemical Engineering and Materials Science, Collaborative Innovation Center of Functionalized Probes for Chemical Imaging, Key Laboratory of Molecular and Nano Probes, Ministry of Education, Shandong Normal University, Wenhua East Road 88, 250014, Jinan, Shandong, People's Republic of China aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/6(2015-06-01), 1-5 1610-2940 21:6<1 2015 21 894 https://doi.org/10.1007/s00894-015-2710-5 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2710-5 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Zhang Guiqiu College of Chemistry, Chemical Engineering and Materials Science, Collaborative Innovation Center of Functionalized Probes for Chemical Imaging, Key Laboratory of Molecular and Nano Probes, Ministry of Education, Shandong Normal University, Wenhua East Road 88, 250014, Jinan, Shandong, People's Republic of China aut NATIONALLICENCE 700 1- Wang Hui College of Chemistry, Chemical Engineering and Materials Science, Collaborative Innovation Center of Functionalized Probes for Chemical Imaging, Key Laboratory of Molecular and Nano Probes, Ministry of Education, Shandong Normal University, Wenhua East Road 88, 250014, Jinan, Shandong, People's Republic of China aut NATIONALLICENCE 700 1- Yue Huanjing College of Chemistry, Chemical Engineering and Materials Science, Collaborative Innovation Center of Functionalized Probes for Chemical Imaging, Key Laboratory of Molecular and Nano Probes, Ministry of Education, Shandong Normal University, Wenhua East Road 88, 250014, Jinan, Shandong, People's Republic of China aut NATIONALLICENCE 700 1- Li Hong College of Chemistry, Chemical Engineering and Materials Science, Collaborative Innovation Center of Functionalized Probes for Chemical Imaging, Key Laboratory of Molecular and Nano Probes, Ministry of Education, Shandong Normal University, Wenhua East Road 88, 250014, Jinan, Shandong, People's Republic of China aut NATIONALLICENCE 700 1- Zhang Shengnan College of Chemistry, Chemical Engineering and Materials Science, Collaborative Innovation Center of Functionalized Probes for Chemical Imaging, Key Laboratory of Molecular and Nano Probes, Ministry of Education, Shandong Normal University, Wenhua East Road 88, 250014, Jinan, Shandong, People's Republic of China aut NATIONALLICENCE 700 1- Fu Lei College of Chemistry, Chemical Engineering and Materials Science, Collaborative Innovation Center of Functionalized Probes for Chemical Imaging, Key Laboratory of Molecular and Nano Probes, Ministry of Education, Shandong Normal University, Wenhua East Road 88, 250014, Jinan, Shandong, People's Republic of China aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/6(2015-06-01), 1-5 1610-2940 21:6<1 2015 21 894