title: Ligand-Supported E3Clusters (E=Si-Sn).
abstract: The interaction among E3(E=Si, Ge, Sn) clusters and different ligands (L) encompassing five carbon-based donors (cyclic (alkyl)(amino)carbene (cAAC), N-heterocyclic carbene (NHC), saturated NHC (SNHC), mesoionic carbenes (MIC1, and MIC2)), two nitrogen-based donors (trimethylamine and pyridine), and two phosphorous-based donors (phosphinine and trimethylphosphine) in E3(L)3complexes is explored through DFT computations. Although all carbenes form very strong bonds with E3clusters, cAAC makes the strongest bond with Si3and Ge3clusters, and MIC1 with the Sn3cluster. Nevertheless, other ligand-bound complexes are also viable at room temperature. This finding indicates that experimentalists may make use of them to synthesize the desired clusters based on precursor availability. The nature of the interaction in E-L bonds is analyzed through natural bond orbital analysis; energy decomposition analysis, in combination with the natural orbital for chemical valence; and adaptive natural density partitioning analysis. The L→E σ-donation and L←E π-back-donation play important roles in making contacts between L and E3clusters favorable; where the former is significantly more dominant over the latter.
authors.affiliation: Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados Unidad Mérida, km 6 Antigua carretera a Progreso. Apdo. Postal 73, Cordemex, 97310, Mérida, Yuc., México.
authors.forename: Sudip
authors.identifier: http://orcid.org/0000-0003-3172-926X
authors.initials: S
authors.lastname: Pan
authors.affiliation: Department of Chemistry and Centre for Theoretical Studies, Indian Institute of Technology Kharagpur, Kharagpur, 721302, India.
authors.forename: Ranajit
authors.initials: R
authors.lastname: Saha
authors.affiliation: Departamento de Ciencias Básicas, Universidad Católica Luis Amigó, SISCO, Transversal, 51A #67B 90, Medellín, Colombia.
authors.forename: Edison
authors.initials: E
authors.lastname: Osorio
authors.affiliation: Department of Chemistry and Centre for Theoretical Studies, Indian Institute of Technology Kharagpur, Kharagpur, 721302, India.
authors.forename: Pratim K
authors.initials: PK
authors.lastname: Chattaraj
authors.affiliation: Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerwein-Straße, 35032, Marburg, Germany.|Institute of Advanced Synthesis, School of Chemistry and Molecular Engineering, Jiangsu National Synergetic Innovation Center for Advanced Materials, Nanjing Tech University, Nanjing, 211816, China.
authors.forename: Gernot
authors.initials: G
authors.lastname: Frenking
authors.affiliation: Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados Unidad Mérida, km 6 Antigua carretera a Progreso. Apdo. Postal 73, Cordemex, 97310, Mérida, Yuc., México.
authors.forename: Gabriel
authors.initials: G
authors.lastname: Merino
keywords: ab initio calculations; carbene ligands; cluster compounds; donor-acceptor systems; group 14 elements