Development of a Hybrid Quantum Chemical and Molecular Mechanics Method with Application to Solvent Effects on the Electronic Spectra of Uracil and Uracil Derivatives

1997 ◽  
Vol 101 (13) ◽  
pp. 2478-2488 ◽  
Author(s):  
Anders Broo ◽  
Greg Pearl ◽  
Michael C. Zerner
Keyword(s):  
Molecular Mechanics ◽  
Solvent Effects ◽  
Electronic Spectra ◽  
Quantum Chemical ◽  
Molecular Mechanics Method ◽  
Uracil Derivatives

A multilayered-representation, quantum mechanical/molecular mechanics study of the CH3Cl + F− reaction in aqueous solution: the reaction mechanism, solvent effects and potential of mean force

2014 ◽  
Vol 16 (16) ◽  
pp. 7611-7617 ◽  
Author(s):  
Jingxue Zhang ◽  
Yulong Xu ◽  
Jie Chen ◽  
Dunyou Wang
Keyword(s):  
Aqueous Solution ◽  
Reaction Mechanism ◽  
Molecular Mechanics ◽  
Solvent Effects ◽  
Potential Of Mean Force ◽  
Quantum Mechanical ◽  
Molecular Mechanics Method ◽  
Reaction In Water

A multi-layered representation, hybrid quantum mechanical and molecular mechanics method study of the CH3Cl + F− → CH3F + Cl− reaction in water.

A contribution to evaluation of influence of medium in electronic and infrared spectroscopy

1982 ◽  
Vol 47 (4) ◽  
pp. 1060-1068 ◽  
Author(s):  
Vojtěch Bekárek ◽  
Jan Juřina
Keyword(s):  
Refractive Index ◽  
Infrared Spectroscopy ◽  
Correlation Coefficient ◽  
Solvent Effects ◽  
Electronic Spectra ◽  
Relative Permittivity ◽  
Solvent Parameters

Dependence of ET(30) of solvent parameters on relative permittivity (ε) and refractive index (n) of solvent has been found for forty solvents in the form ET(30)=29.87 + 72.03 (ε - 1/(2ε + 1)-29.16(ε - 1) (n 2 - 1)/(2ε + 1) (2n2 + 1), the correlation coefficient being 0.958. Relation has been discussed between ET(30) and π solvent parameters and significance of the term (ε - 1). (n2 - 1)/(2ε + 1) (2n2 + 1) has been tested for evaluation of solvent effects in electronic spectra.>

Invariant and Variable Supramolecular Self-Assembly in 6-Substituted Uracil Derivatives: Insights from X-ray Structures and Quantum Chemical Study

2021 ◽  
Author(s):  
Lamya H. Al-Wahaibi ◽  
Sai Ramya Sree Bysani ◽  
Samar S. Tawfik ◽  
Mohammed S. M. Abdelbaky ◽  
Santiago Garcia-Granda ◽  
...  
Keyword(s):  
Self Assembly ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
X Ray ◽  
Uracil Derivatives

scholarly journals Competition between excited state proton and OH− transport via a short water wire: solvent effects open the gate

2014 ◽  
Vol 16 (26) ◽  
pp. 13047-13051 ◽  
Author(s):  
Gül Bekçioğlu ◽  
Christoph Allolio ◽  
Maria Ekimova ◽  
Erik T. J. Nibbering ◽  
Daniel Sebastiani
Keyword(s):  
Excited State ◽  
Exchange Reaction ◽  
Quantum Chemical Calculations ◽  
Solvent Effects ◽  
Quantum Chemical ◽  
Proton Exchange ◽  
Acid Base

We investigate the acid–base proton exchange reaction in a microsolvated bifunctional chromophore by means of quantum chemical calculations.

scholarly journals Multi-scale modeling of electronic spectra of three aromatic amino acids: importance of conformational averaging and explicit solute–solvent interactions

2014 ◽  
Vol 16 (38) ◽  
pp. 20639-20649 ◽  
Author(s):  
Petr Štěpánek ◽  
Petr Bouř
Keyword(s):  
Amino Acids ◽  
Quantum Mechanics ◽  
Molecular Mechanics ◽  
Electronic Spectra ◽  
Aromatic Amino Acids ◽  
Molecular Structures ◽  
Solvent Interactions ◽  
Multi Scale ◽  
Scale Modeling ◽  
Multi Scale Modeling

Electronic spectra provide a wealth of information on molecular structures. We demonstrate a very satisfactory agreement between experimental and modeled spectra, as obtained by combined molecular mechanics/quantum mechanics computations for three aromatic amino acids.

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