Long-Range Solvent Effects on the Orbital Interaction Mechanism of Water Acidity Enhancement in Metal Ion Solutions:  A Comparative Study of the Electronic Structure of Aqueous Mg and Zn Dications

2006 ◽  
Vol 110 (23) ◽  
pp. 11444-11453 ◽  
Author(s):  
Leonardo Bernasconi ◽  
Evert Jan Baerends ◽  
Michiel Sprik
Keyword(s):  
Electronic Structure ◽  
Comparative Study ◽  
Long Range ◽  
Solvent Effects ◽  
Metal Ion ◽  
Interaction Mechanism ◽  
Orbital Interaction ◽  
Water Acidity

Comparative study of the electronic structure of Bi-Systems 2212

1995 ◽  
Vol 36 (1) ◽  
pp. 93-96
Author(s):  
É. A. Kravtsova ◽  
L. N. Mazalov ◽  
G. K. Parygina ◽  
I. P. Asanov ◽  
A. A. Kamarzin
Keyword(s):  
Electronic Structure ◽  
Comparative Study

Solvent effects on the electronic structure of a newly synthesized two-photon polymerization initiator

2003 ◽  
Vol 119 (2) ◽  
pp. 1208-1213 ◽  
Author(s):  
Chuan-Kui Wang ◽  
Ke Zhao ◽  
Yan Su ◽  
Yan Ren ◽  
Xian Zhao ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Solvent Effects ◽  
Two Photon ◽  
Two Photon Polymerization

A 2D porous Pb-MOF based on 2-nitroimidazole: CO2 adsorption, electronic structure and luminescence

2021 ◽  
Author(s):  
Xiu-Yuan Li ◽  
Wang Ying-Bo ◽  
Song Yan ◽  
Xiang Dan ◽  
Chaozheng He
Keyword(s):  
Electronic Structure ◽  
Electronic Structures ◽  
Metal Ion ◽  
Co2 Adsorption ◽  
Metal Organic Framework ◽  
Porous Metal ◽  
Adsorption Sites ◽  
Porous Framework ◽  
Metal Organic ◽  
Gcmc Simulations

Abstract A new porous metal-organic framework, [Pb5(Ac)7(nIm)3]n (1), has been successfully synthesized by employing 2-nitroimidazole ligand and Pb2+ ion. 1 contains novel the ribbon-shaped Pb-O SBU and reveals a 2D porous framework with a 1D tubular channel. Moreover, 1 shows moderate adsorption uptake towards CO2 and luminescence properties from intraligand charge transfer. We further confirmed nitro group and metal ion are important adsorption sites by GCMC simulations, and the electronic structures of 1 was investigated.

His-containing plant metallothioneins: comparative study of divalent metal-ion binding by plant MT3 and MT4 isoforms

2014 ◽  
Vol 19 (7) ◽  
pp. 1149-1164 ◽  
Author(s):  
Mireia Tomas ◽  
María Ayelen Pagani ◽  
Carlos S. Andreo ◽  
Mercè Capdevila ◽  
Roger Bofill ◽  
...  
Keyword(s):  
Comparative Study ◽  
Metal Ion ◽  
Divalent Metal ◽  
Ion Binding ◽  
Metal Ion Binding ◽  
Divalent Metal Ion

scholarly journals Conformational behavior and electronic structure of silylketenes studied with quantum chemical calculations and photoelectron spectroscopy

1997 ◽  
Vol 75 (12) ◽  
pp. 1851-1861 ◽  
Author(s):  
Heidi M. Muchall ◽  
Nick H. Werstiuk ◽  
Jiangong Ma ◽  
Thomas T. Tidwell ◽  
Kuangsen Sung
Keyword(s):  
Electronic Structure ◽  
Quantum Chemical Calculations ◽  
Photoelectron Spectroscopy ◽  
Quantum Chemical ◽  
Computational Study ◽  
Photoelectron Spectra ◽  
Conformational Behavior ◽  
Torsional Angle ◽  
Orbital Interaction ◽  
Orbital Energies

The He(I) photoelectron spectra of silylketenes (Me3Si)2C=C=O (1), Me5Si2CH=C=O (2), Me2Si(CH=C=O)2 (3), MeSi(CH=C=O)3 (4), (SiMe2CH=C=O)2 (5), and (CH2SiMe2CH=C=O)2 (6) have been recorded and their structures and orbital energies have been calculated by ab initio methods. Orbital energies for disilanes 2 and 5 are strongly dependent on a Si-Si-C-C torsional angle due to σ–π orbital interaction. Comparisons between experimental and simulated spectra show that 2 and 5 prefer conformations in which the Si—Si bond and ketene group(s) are approximately orthogonal (113° and 111°, respectively). Silylalkenes Me5Si2CH=CH2 (7) and (SiMe2CH=CH2)2 (8), which have been included in the computational study, show the same behavior as their corresponding silylketenes. Silylbis- and trisketenes 3–6 do not exhibit π–π interaction of any significance. For Si—Si containing compounds, the best agreement between experimental and computed data was obtained when Becke3LYP/6-31G*//HF/3-21G* was employed. Keywords: conformational behavior, electronic structure, photoelectron spectroscopy, quantum chemical calculations, silylketenes.

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