Structure and bonding analysis of germanones [(Eind) 2 Ge O], [((Tbt))(Tip)Ge O] and [R 2 Ge O] (R = Me, Ph): Significance of the dispersion interactions

Pandey, Krishna K.

doi:10.1016/j.comptc.2015.09.014

Cited by 4 publications

(2 citation statements)

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“…The Ge=O π and π * orbitals are represented in the HOMO−5 and LUMO, respectively, and the HOMO is composed of the non‐bonding oxygen lone pair. An in‐depth computational study by Pandey in 2015 highlighted the importance of non‐covalent London dispersion interactions provided by the Eind substituents towards the overall stability of 53 [6c] …”

Section: Heavier Group 14 Carbonyl Analoguesmentioning

confidence: 99%

Acid–Base Free Main Group Carbonyl Analogues

Loh

Aldridge

2020

Angewandte Chemie

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Section: Heavier Group 14 Carbonyl Analoguesmentioning

confidence: 99%

Acid–Base Free Main Group Carbonyl Analogues

Loh

Aldridge

2020

Angewandte Chemie

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“…The computational results of the molecular orbital and the electrostatic potential revealed the large polarization of the GeO double bond. Some other groups have also conducted the theoretical calculations for germanone and its derivatives. − Pandey has reported the optimized geometries of the germanones, (Eind) 2 GeO, (Tbt) (Tip)GeO, and R 2 GeO (R = Ph and Me), by the density functional theory (DFT) calculations …”

Section: Introductionmentioning

confidence: 99%

Theoretical Study of the Heterolytic σ Bond Cleavage on the Ge═O Bond of Germanone. An Insight into the Driving Force from Both Electronic and Dynamical Aspects

Matsubara

Ito

2017

J. Phys. Chem. A

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The mechanism of the σ bond cleavage of HO, NH, MeC═O, H, CH, BH, and SiH on the Ge═O bond of germanone is examined by means of both quantum mechanical (QM) and molecular dynamics (MD) methods. The QM calculations show that the σ bonds of all the substrates are heterolytically broken on the very largely polarized Ge═O bond. Before the σ bond cleavage, the substrate at first approach the Ge═O germanium in the cases of HO, MeC═O, and NH, and in contrast, the Ge═O oxygen in the cases of H, CH, BH, and SiH. For the cases of HO, NH, and MeC═O, a cluster in which the substrate coordinates to the Ge exists before the σ bond cleavage, and this coordination of the substrate plays an important role on the heterolytic σ bond cleavage. The QM-MD simulations are also conducted for the case of HO, and they show that the kinetic energy of the HO-coordinated cluster especially concentrates on the coordinated HO oxygen to strongly oscillate the coordinate bond between the HO oxygen and the Ge. This oscillation further enlarges just before the O-H σ bond cleavage, and the kinetic energy of this oscillation would be transmitted to the normal mode of the O-H bond breaking. Thus, the coordination and the vibration of the HO oxygen was thought to be an important driving force of the heterolytic cleavage of the O-H σ bond in both electronic and dynamical aspects.

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