An ab Initio Excursion on the Lowest 18 Electronic Surfaces of the NCl + NCl System:  Some Insight into the Long-Range Self-Quenching Pathways of the First Excited State of NCl†

The activation mechanism of C2H6on a Pt4cluster has been theoretically investigated in the ground state and the first excited state potential energy surfaces at the BPW91/Lanl2tz, aug-cc-pvtz//BPW91/Lanl2tz, 6-311++G(d, p) level.

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An ab initio study of the ground and first excited state of HCN ↔ HNC isomerization and a calculation of the HNC A → X fluorescence spectrum

Chemical Physics Letters ◽

10.1016/0009-2614(95)00277-b ◽

1995 ◽

Vol 237 (1-2) ◽

pp. 27-32 ◽

Cited By ~ 24

Author(s):

B. Gazdy ◽

D.G. Musaev ◽

J.M. Bowman ◽

K. Morokuma

Keyword(s):

Excited State ◽

Ab Initio ◽

Fluorescence Spectrum ◽

Ab Initio Study ◽

First Excited State

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Accurate High-Level Ab Initio-Based Global Potential Energy Surface and Quantum Dynamics Calculation for the First Excited State of CH2+

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.1c02413 ◽

2021 ◽

Author(s):

Hongyu Ma ◽

Chengyuan Zhang ◽

Yuzhi Song ◽

Fengcai Ma ◽

Yongqing Li

Keyword(s):

Excited State ◽

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Quantum Dynamics ◽

Energy Surface ◽

First Excited State ◽

Dynamics Calculation ◽

High Level

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1st Row Transition Metal Aluminylene Complexes: Preparation, Properties and Bonding Analysis

10.26434/chemrxiv.14330060.v1 ◽

2021 ◽

Author(s):

Richard Y Kong ◽

Mark Crimmin

Keyword(s):

Transition Metal ◽

Ab Initio ◽

Long Range ◽

Short Range ◽

Dispersion Interactions ◽

Metal Centre ◽

Bonding Analysis ◽

Metal Metal ◽

Spectroscopic Characterisation ◽

Insight Into

The synthesis and spectroscopic characterisation of eight new first-row transition metal (M = Cr, Mn, Fe, Co, Cu) aluminylene complexes is reported. DFT and ab initio calculations have been used to provide detailed insight into the metal–metal bond. The σ-donation and π-backdonation properties of the aluminylene ligand are evaluated via NBO and ETS-NOCV calculations. These calculations reveal that these ligands are strong σ-donors but also competent π-acceptors. These properties are not fixed but vary in response to the nature of the transition metal centre, suggesting that aluminylene fragments can modulate their bonding to accommodate both electron-rich and electron-poor transition metals. Ab initio DLPNO-CCSD(T) calculations show that dispersion plays an important role in stabilising these complexes. Both short-range and long-range dispersion interactions are identified. These results will likely inform the design of next-generation catalysts based on aluminium metalloligands.

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1st Row Transition Metal Aluminylene Complexes: Preparation, Properties and Bonding Analysis

10.26434/chemrxiv.14330060 ◽

2021 ◽

Author(s):

Richard Y Kong ◽

Mark Crimmin

Keyword(s):

Transition Metal ◽

Ab Initio ◽

Long Range ◽

Short Range ◽

Dispersion Interactions ◽

Metal Centre ◽

Bonding Analysis ◽

Metal Metal ◽

Spectroscopic Characterisation ◽

Insight Into

The synthesis and spectroscopic characterisation of eight new first-row transition metal (M = Cr, Mn, Fe, Co, Cu) aluminylene complexes is reported. DFT and ab initio calculations have been used to provide detailed insight into the metal–metal bond. The σ-donation and π-backdonation properties of the aluminylene ligand are evaluated via NBO and ETS-NOCV calculations. These calculations reveal that these ligands are strong σ-donors but also competent π-acceptors. These properties are not fixed but vary in response to the nature of the transition metal centre, suggesting that aluminylene fragments can modulate their bonding to accommodate both electron-rich and electron-poor transition metals. Ab initio DLPNO-CCSD(T) calculations show that dispersion plays an important role in stabilising these complexes. Both short-range and long-range dispersion interactions are identified. These results will likely inform the design of next-generation catalysts based on aluminium metalloligands.

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