Ab Initio Calculations on Porphyrins in the Condensed Phase

1997 ◽  
Vol 488 ◽  
Author(s):  
P.N. Day ◽  
Z. Wang ◽  
R. Pachter
Keyword(s):  
Simulated Annealing ◽  
Glutamic Acid ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Condensed Phase ◽  
Solvent Effects ◽  
Solvation Model ◽  
Effective Fragment Potential ◽  
Multiple Minima ◽  
Solvent Molecules

AbstractPorphyrins are a promising class of materials for optical limiting applications, and in the condensed phase solvent effects have been shown to be significant. We report results with a method designed to simulate the effects of discrete solvent molecules, namely the effective fragment potential (EFP) approach which has been implemented for use in ab initio calculations. Further, a simulated annealing (SA) method has been implemented with the EFP solvation model in an attempt to solve the problem of multiple minima in clusters of molecules. The results with this method indicate some success on models of aqueous formamide and aqueous glutamic acid. Ab initio calculations can now be carried out on porphyrins, and the solvation methods are being updated for their use on these systems.

Modeling the Effects of Solvation on the Structure and Properties of Optical Limiting Materials Using Ab Initio Quantum Chemistry

1997 ◽  
Vol 479 ◽  
Author(s):  
P. N. Day ◽  
Z. Wang ◽  
R. Pachter
Keyword(s):  
Quantum Chemistry ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Single Point ◽  
Geometry Optimization ◽  
Structure And Properties ◽  
Solvation Model ◽  
Effective Fragment Potential ◽  
Solvent Models ◽  
Exchange Repulsion

Abstracthe Effective Fragment Potential (EFP) model of solvation can now be extended beyond aqueous systems due to the development of transferable exchange repulsion potentials. EFPs for methanol and chloroform have been developed, and calculations with these new EFPs agree well with full ab initio calculations. Ab initio calculations have been carried out on zinc tetraphenyl-octobromyl-porphyrin both with and without the EFP solvation model. While the aqueous calculation, which had its geometry optimized, gave good results, the single-point calculations carried out with the two new solvent models indicate the need for geometry optimization.

ChemInform Abstract: Ab initio Calculations on Neutral and Alkaline Hydrolyses of β- Lactam Antibiotics. A Theoretical Study Including Solvent Effects.

ChemInform ◽  
2010 ◽  
Vol 28 (31) ◽  
pp. no-no
Author(s):  
J. PITARCH ◽  
M. F. RUIZ-LOPEZ ◽  
J.-L. PASCUAL-AHUIR ◽  
E. SILLA ◽  
I. TUNON
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Solvent Effects ◽  
Theoretical Study

Investigation of solute–solvent interactions in phenol compounds: accurate ab initio calculations of solvent effects on 1H NMR chemical shifts

2013 ◽  
Vol 11 (42) ◽  
pp. 7400 ◽  
Author(s):  
Michael G. Siskos ◽  
Vassiliki G. Kontogianni ◽  
Constantinos G. Tsiafoulis ◽  
Andreas G. Tzakos ◽  
Ioannis P. Gerothanassis
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
1H Nmr ◽  
Solvent Effects ◽  
Chemical Shifts ◽  
Solvent Interactions ◽  
Phenol Compounds ◽  
Nmr Chemical Shifts
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