Ground and Electronically Excited States of Main-Group-Metal-Doped B20 Double Rings

2021 ◽  
Author(s):  
Isuru R. Ariyarathna
Keyword(s):  
Excited States ◽  
Main Group ◽  
Electronically Excited States ◽  
Group Metal ◽  
Main Group Metal ◽  
Electronically Excited ◽  
Metal Doped

Reversible Addition of Carbon Dioxide to Main Group Metal Complexes at Temperatures about 0 °C

2021 ◽  
Author(s):  
Tatyana S. Koptseva ◽  
Vladimir G. Sokolov ◽  
Sergey Yu. Ketkov ◽  
Elena A. Rychagova ◽  
Anton V. Cherkasov ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Metal Complexes ◽  
Main Group ◽  
Group Metal ◽  
Reversible Addition ◽  
Main Group Metal

High-Fidelity First Principles Nonadiabaticity: Diabatization, Analytic Representation of Global Diabatic Potential Energy Matrices, and Quantum Dynamics

2021 ◽  
Author(s):  
Yafu Guan ◽  
Changjian Xie ◽  
David R. Yarkony ◽  
Hua Guo
Keyword(s):  
Potential Energy ◽  
Excited States ◽  
First Principles ◽  
Quantum Dynamics ◽  
Chemical Processes ◽  
High Fidelity ◽  
Nonadiabatic Dynamics ◽  
Electronically Excited States ◽  
Electronically Excited ◽  
Oppenheimer Approximation

Nonadiabatic dynamics, which goes beyond the Born-Oppenheimer approximation, has increasingly been shown to play an important role in chemical processes, particularly those involving electronically excited states. Understanding multistate dynamics requires...

Effect of delocalization of nonbonding electron density on the stability of the M–Ccarbene bond in main group metal-imidazol-2-ylidene complexes: a computational and structural database study

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Samuel Tetteh ◽  
Albert Ofori
Keyword(s):  
Electron Density ◽  
Lone Pair ◽  
Main Group ◽  
Binding Energies ◽  
Electrostatic Model ◽  
Group Metal ◽  
Main Group Metal ◽  
Structural Database ◽  
The Stability ◽  
Lone Pair Electrons

Abstract The M–Ccarbene bond in metal (M) complexes involving the imidazol-2-ylidene (Im) ligand has largely been described using the σ-donor only model with donation of σ electrons from the sp-hybridized orbital of the carbene carbon into vacant orbitals on the metal centre. Analyses of the M–Ccarbene bond in a series of group IA, IIA and IIIA main group metal complexes show that the M-Im interactions are mostly electrostatic with the M–Ccarbene bond distances greater than the sum of the respective covalent radii. Estimation of the binding energies of a series of metal hydride/fluoride/chloride imidazol-2-ylidene complexes revealed that the stability of the M–Ccarbene bond in these complexes is not always commensurate with the σ-only electrostatic model. Further natural bond orbital (NBO) analyses at the DFT/B3LYP level of theory revealed substantial covalency in the M–Ccarbene bond with minor delocalization of electron density from the lone pair electrons on the halide ligands into antibonding molecular orbitals on the Im ligand. Calculation of the thermodynamic stability of the M–Ccarbene bond showed that these interactions are mostly endothermic in the gas phase with reduced entropies giving an overall ΔG > 0.

Reactions of carbamides in electronically excited states

1978 ◽  
Vol 21 (11) ◽  
pp. 1513-1514
Author(s):  
Yu. A. Tishchenko ◽  
L. V. Orlovskaya ◽  
V. I. Danilova
Keyword(s):  
Excited States ◽  
Electronically Excited States ◽  
Electronically Excited

scholarly journals Theoretical Electronic and Rovibrational Studies for Anions of Interest to the DIBs

2013 ◽  
Vol 9 (S297) ◽  
pp. 344-348 ◽  
Author(s):  
R. C. Fortenberry
Keyword(s):  
Excited State ◽  
Excited States ◽  
State Of The Art ◽  
Spectroscopic Constants ◽  
Coupled Cluster ◽  
Electronic Excitations ◽  
Electronically Excited States ◽  
Coupled Cluster Theory ◽  
Electronically Excited ◽  
Enolate Anion

AbstractThe dipole-bound excited state of the methylene nitrile anion (CH2CN−) has been suggested as a candidate carrier for a diffuse interstellar band (DIB) at 803.8 nm. Its corresponding radical has been detected in the interstellar medium (ISM), making the existence for the anion possible. This work applies state-of-the-art ab initio methods such as coupled cluster theory to reproduce accurately the electronic excitations for CH2CN− and the similar methylene enolate anion, CH2CHO−. This same approach has been employed to indicate that 19 other anions may possess electronically excited states, five of which are valence in nature. Concurrently, in order to assist in the detection of these anions in the ISM, work has also been directed towards predicting vibrational frequencies and spectroscopic constants for these anions through the use of quartic force fields (QFFs). Theoretical rovibrational work on anions has thus far included studies of CH2CN−, C3H−, and is currently ongoing for similar systems.

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