Two new copper(II) binuclear complexes with 2-[(E)-(pyridine-2yl-hydrazono)methyl]phenol: Molecular structures, quantum chemical calculations, cryomagnetic properties and catalytic activity

Polyhedron ◽  
2020 ◽  
Vol 188 ◽  
pp. 114687 ◽  
Author(s):  
R.N. Patel ◽  
S.K. Patel ◽  
D. Kumhar ◽  
Nirmala Patel ◽  
A.K. Patel ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Molecular Structures ◽  
Binuclear Complexes

scholarly journals Theoretical Simulation of the Zeke Spectra of Naphthalene From Single Vibronic Levels of S1

1999 ◽  
Vol 19 (1-4) ◽  
pp. 105-108 ◽  
Author(s):  
Fabrizia Negri ◽  
Marek Z. Zgierski
Keyword(s):  
Ab Initio ◽  
Quantum Chemical Calculations ◽  
Ground State ◽  
Quantum Chemical ◽  
Electronic States ◽  
Perturbative Expansion ◽  
Molecular Structures ◽  
Theoretical Simulation ◽  
Vibronic States ◽  
Semi Empirical

We present the simulations and analysis of the two-color ZEKE spectra of naphthalene, performed with the help of quantum chemical calculations of molecular parameters followed by the modelling of vibronic intensities. Ab initio and semi-empirical calculations were carried out to obtain molecular structures of neutral and ionic naphthalene, and vibronic perturbations that couple the electronic states. It is shown that the intensities, simulated with a model based on the perturbative expansion of vibronic states, nicely reproduce the observed spectra and contribute to reassign some of the ground state frequencies of naphthalene cation.

scholarly journals Crystal structure and quantum-chemical calculations of a trimethylaluminium–THF adduct

2018 ◽  
Vol 74 (2) ◽  
pp. 267-270 ◽  
Author(s):  
Lukas Brieger ◽  
Andreas Hermann ◽  
Christian Unkelbach ◽  
Carsten Strohmann
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Quantum Chemical Calculations ◽  
Title Compound ◽  
Quantum Chemical ◽  
Addition Product ◽  
Molecular Structures ◽  
Dimeric Structure

The title compound, trimethyl(tetrahydrofuran-κO)aluminium(III), [Al(CH3)3(C4H8O)], is an addition product of trimethylaluminium and tetrahydrofuran (THF). Instead of a dimeric structure, which is very common for these types of compounds, a monomeric molecular structure is observed. The C—Al—C angles in the molecule are very different from the C—Al—C angles found in dimeric molecular structures, leading to a different symmetry around the AlIII atom. The reasons for these differences are discussed.

Sign in / Sign up

Export Citation Format

Share Document