Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Similarities and Differences on the Electronic Structure and Chemical Bonding of Isoelectronic Molecules: X2NH and HNX2NH, where X = N and C
Δημιουργός/Συγγραφέας:	Tsekouras, Georgios A [EL] Τζέλη, Δήμητρα[EN] Tzeli, Demeter
Ημερομηνία:	2026-01-20
ISSN:	2470-1343 2470-1343
DOI:	10.1021/acsomega.5c09124
Άλλο:	41585682
Περίληψη:	Identifying similarities and differences among isoelectronic moieties is crucial for understanding chemical bonding, stability, and reactivity. Here, the molecular and electronic structures, chemical bonding, and binding energies of the N2NH, HNN2NH, [C2NH]-/2-, and [HNC2NH]-/2- moieties are calculated via DFT, CCSD-(T), QCISD-(T), and MRCISD-(+Q) methodologies. Although N2 and [C2]2- are isoelectronic and both exhibit triple bonds in their ground X 1Σg + state and double bonds in their first excited A 3Σu + state, their binding energies and stabilities differ. These variations, along with the metastable nature of [C2]2-, affect the bonding and energetics of the studied species. Thus, the N3H and N4H2 molecules have singlet ground states, while the [C2NH]2- and [C2N2H2]2- anions present triplet ground states. The NN-NH is formed via a dative bond from N2(X 1Σg +) to NH-(a 1Δ), while adding another NH, the bonding changes to HNN-NNH; their CCSD-(T) formation energies are -2.59 eV (N2NH) and -11.93 eV (HNN2NH). On the contrary, in both [C2NH]2- and [HNC2NH]2- anions, electron charge is transferred to NH, i.e., the in situ diatomic moieties are excited states of [C2]- and C2 + NH- (X2Π). Their formation energies are -1.14 eV ([C2NH]2-) and -8.57 eV ([HNC2NH]2-). Electron transfer from metastable [C2]2- to one or two NH stabilizes both [C2NH]2- and [HNC2NH]2-, suggesting their possible experimental detection.
Τίτλος πηγής δημοσίευσης:	ACS omega
Τόμος/Κεφάλαιο:	11
Τεύχος:	2
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:	Anions Chemical reactions Molecular structure Molecules Quantum mechanics
Κάτοχος πνευματικών δικαιωμάτων:	© 2026 The Authors. Published by American Chemical Society
Όροι και προϋποθέσεις δικαιωμάτων:	This publication is licensed under CC-BY-NC-ND 4.0 .
Ηλεκτρονική διεύθυνση στον εκδότη (link):	https://doi.org/10.1021/acsomega.5c09124
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο