Can Tetrylone Act in a Similar Fashion to Tetrylene in Ni(CO)₂ Complexes? A Theoretical Study based on a Comparison using DFT Calculations

Abstract

A comparison was made to investigate the structures and bonding of nickel complex that carry tetrylone and tetrylene ligands [(CO) 2 Ni-{E(PH 3 ) 2 }] (Ni1E) and [(CO) 2 Ni-{NHE Me }] (Ni2E) (E = C to Pb) using quantum chemical calculations at the BP86 level with various basis sets (SVP, TZVPP, TZ2P+). The nature of the Ni-E bonds was analyzed with charge-and energy decomposition methods. The structures of tetrylone complexes Ni1E exhibit an interesting trend with the ligands E(PH 3 ) 2 are bonded in a tilted orientation relative to the fragment Ni(CO) 2 . In contrast, the calculated equilibrium structures of complexes Ni2E exhibit the NHE Me ligands (E = C to Sn) bonded in a head-on way to the Ni(CO) 2 fragment, while the bending angle

A density functional theory study on silver and bis-silver complexes with lighter tetrylene: are silver and bis-silver carbenes candidates for SARS-CoV-2 inhibition? Insight from molecular docking simulation

“…These observations are in good agreement with the results reported in previous studies. [60][61][62] The BDE tendency of AgCl-carbene and its homologous is also similar to other corresponding values for the AgCl-NHE H complexes (D e ¼ 56.5-29.9 kcal mol À1 ). 58 Moreover, the BDEs calculated for the NHE-Ag-bis systems show a different pattern.…”

“…This can be explained by the fact that s-orbital energy decreases due to the shrinking phenomenon of the sorbital resulting from the relativistic effect for the heavier homologues. 60,61 These energy level tendencies of the energetically highest-lying sand p-orbitals of the NHE ligand verify the preference of the heavier NHSi and NHGe ligands for side-on coordination to the metal, in which the s-donation takes place through the p orbital of the ligand. 60 Table 2 summarizes the quantum chemical parameters related to the molecular electronic structures of the studied NHE-Ag, NHE-Ag-bis (E ¼ C, Si, and Ge) complexes.…”

In-Depth Investigation of a Donor–Acceptor Interaction on the Heavy-Group-14@Group-13-Diyls in Transition-Metal Tetrylone Complexes: Structure, Bonding, and Property

“…12,51,74 Therefore, the positive charges are likely to be localized at germylone, stannylone, and plumbylone ligands. 1 , 4 , 38 In detail, tungsten atoms are calculated carrying significantly large negative charges, which are over −1.80e in all the tetrylone complexes. In contrast, the Group-14 (X) and Group-13 (Y) atoms tend to be localized with a positive charge when in the systems W-XY .…”

Structure and property of complexes of group 13 diyl containing subvalent silylone using energy decomposition analysis with natural orbitals for chemical valence

“…The description of nature of chemical bond in transition metal complexes MR processes a R  M electron donation and a M  R electron backdonation has been investigated in the recent past. [1][2][3] It has been known that the classification of ligands according to their donor-acceptor properties permits for understanding the detailed electronic structure and bonding for presaging and rationalizing reactivity of complexes. [3][4][5] The many useful and available schemes were applied in the chemical bonding which emphasizes clearly different from the aspects of bonding, inclusive of Natural Bond Orbitals (NBO), [6] Atoms in Molecules (AIM), [7] Charge Decomposition Analysis (CDA).…”

“…[1][2][3] It has been known that the classification of ligands according to their donor-acceptor properties permits for understanding the detailed electronic structure and bonding for presaging and rationalizing reactivity of complexes. [3][4][5] The many useful and available schemes were applied in the chemical bonding which emphasizes clearly different from the aspects of bonding, inclusive of Natural Bond Orbitals (NBO), [6] Atoms in Molecules (AIM), [7] Charge Decomposition Analysis (CDA). [8] However, separation of the donation-back donation or donoracceptor effects is often a challenge for experimental basis because donor-acceptor properties are usually drawn indirectly.…”