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Updated: Dec 3, 2025
On-line Analysis of Nitrogen Containing Compounds in Complex Hydrocarbon Matrixes
Published on: August 5, 2016
A theoretical investigation into novel germylenes: effects of nitrogen substitution on stability and multiplicity
Nastaran Abedini1, Mohammad Z Kassaee2
1Chemistry Department, Tarbiat Modares University, Tehran, 14115-175, Iran.
Abstract:
The effects of substituting nitrogen atoms on the stability of novel singlet (s) and triplet (t) forms of germylenes (1-20) are compared and contrasted, at B3LYP/AUG-cc-pVTZ level of theory. Every one of the 40 new divalents scrutinized appears as a minimum on its energy surface, for showing no negative force constant. Also, every singlet (1s-20s) appears more stable than its corresponding triplet (1t-20t). The highest stability (ΔEs-t) is achieved by germylene (11) where all the three nitrogens are bonded to the central boron atom. The EHOMO slightly decreases when the number of electronegative, σ-acceptor nitrogen atoms increases, and also causes it to be less electron-rich. Germylene 16s with low stability (ΔEs-t = 17.19 kcal/mol), bond gap (ΔEHOMO-LUMO = 57.46 kcal/mol-1), and atomic charge on -G̈e- (+ 0.9012), has high electrophilicity (ω = 3.78 eV) and nucleophilicity (N = 3.87 eV). Germylenes 8s, 14s, and 19s with coordinate covalent bond between nitrogen (N(Y)) and germylene center have low ω and high ΔEHOMO-LUMO. The purpose of the present work was, therefore, to assess the influence of nitrogen substituents on the stability (ΔΕs-t), band gaps (ΔΕHOMO-LUMO), N, ω, and heat of hydrogenation (ΔEH). This investigation is aimed to introduce novel germylenes that can be applied as cumulated multi-dentate NHG̈e ligands.
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