Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Quadruple chemical bonding in the diatomic anions TcN- , RuC- , RhB- , and PdBe
Δημιουργός/Συγγραφέας:	[EL] Τζέλη, Δήμητρα[EN] Tzeli, Demeter
Εκδότης:	Wiley
Ημερομηνία:	2021-06-15
Γλώσσα:	Αγγλικά
ISSN:	0192-8651
DOI:	10.1002/jcc.26527
Περίληψη:	Quadruple bonding is uncommon for main group elements and the identification of species forming such bonds is remarkably interesting particularly in diatomic anions for which there is a lack of information. Here, it is found that the MX- anions, TcN- , RuC- , RhB- , and PdBe- , present quadruple bonding, as do the corresponding MX neutrals, even though a different type of σ2 bond is involved in ∑+ states of neutral and anions. Specifically, the ground states (X2 Δ or X2 ∑+ ) of the four anions and their first excited states (A2 ∑+ or A2 Δ) of TcN- , RuC- , and RhB- present quadruple bonds consisting of two σ and two π bonds: (4dz2  - 2pz )2 , 5pz 0  ← 2s2 , (4dxz  - 2px )2 , and (4dyz  - 2py )2 . Bond lengths, dissociation energies, spectroscopic data and electron affinities were calculated via high-level multireference and coupled-cluster methodology using the aug-cc-pV5ZX (-PP)M basis set. Strong bonding results in short bond lengths ranging from 1.602 (TcN- ) to 1.944 (PdBe- ) Å. Adiabatic (diabatic) binding energies reach up to 139 (184) kcal/mol. Electron affinities (EA) were calculated at 1.368 (TcN), 1.242 (RuC), 0.873 (RhB), 0.743 (PdBe) eV. Only for RhB has EA been measured experimentally at 0.961 eV, in good agreement with the value reported here.
Τίτλος πηγής δημοσίευσης:	Journal of computational chemistry
Τόμος/Κεφάλαιο:	42
Τεύχος:	16
Σελίδες:	1126-1137
Θεματική Κατηγορία:	[EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry [EL] Ατομική φυσική (συμπ. μοριακή φυσική, σχετικότητα, κβαντική θεωρία και φυσική στερεάς κατάστασης)[EN] Atomic physics (Incl. molecular physics, relativity, quantum theory, and solid state physics)
Λέξεις-Κλειδιά:	PdBe− RhB− RuC− TcN− coupled cluster calculations multireference calculations quadruple bonding
EU Grant identifier:	SONFM:17034
Κάτοχος πνευματικών δικαιωμάτων:	© 2021 Wiley Periodicals LLC
Ηλεκτρονική διεύθυνση στον εκδότη (link):	https://onlinelibrary.wiley.com/doi/10.1002/jcc.26527
Σημειώσεις:	Funding information: National and Kapodistrian University of Athens, Special Accounts for Research Grants
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο