Rearrangement of the 1-oxaspiro[4.5]deca-6,9-dien-8-ylium ion. Part 1. A semiempirical (AM1), density functional and ab initio molecular orbital computational studyElectronic supplementary information (ESI) available: the heats of formation and total energies, Mulliken charges, and cartesian coordinates computed for all structures have been tabulated. See http://www.rsc.org/suppdata/p2/b1/b105629h/

2002 ◽  
pp. 204-208 ◽  
Author(s):  
Cedric W. McCleland ◽  
Giuseppe D. Ruggiero ◽  
Ian H. Williams
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Density Functional ◽  
Heats Of Formation ◽  
Supplementary Information ◽  
Cartesian Coordinates ◽  
Total Energies

Ab Initio Molecular Orbital and Density Functional Studies on the Solvolysis of Sarin andO,S-Dimethyl Methylphosphonothiolate, a VX-like Compound

2005 ◽  
Vol 70 (22) ◽  
pp. 8649-8660 ◽  
Author(s):  
Jolita Šečkutė ◽  
Jessica L. Menke ◽  
Ryan J. Emnett ◽  
Eric V. Patterson ◽  
Christopher J. Cramer
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Density Functional ◽  
Functional Studies

AB INITIO AND DFT THEORETICAL INVESTIGATIONS ON NOVEL PORPHYRIN–FULLERENE SUPRAMOLECULAR DYADS FOR PHOTOVOLTAIC DEVICES

2008 ◽  
Vol 07 (05) ◽  
pp. 1055-1069 ◽  
Author(s):  
TAPAS MANNA ◽  
SUMANTA BHATTACHARYA
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Density Functional ◽  
Conformational Stability ◽  
Density Functional Theory Calculations ◽  
Orbital State ◽  
Highest Occupied Molecular Orbital ◽  
Theoretical Investigations ◽  
Lowest Unoccupied Molecular Orbital ◽  
Porphyrin Moiety

The conformational stability and electronic structures of novel H 2-(1) and Zn-tetraphenylporphyrin–[60]fullerene (2) dyads, in which the [60]fullerene is directly linked to the tetrapyrrolic rings by ethynylenephenylene subunits, have been studied by ab initio and density functional theory calculations. From the investigation on frontier molecular orbitals, it was found that the lowest unoccupied molecular orbital state of these supramolecules is localized on the fullerene and that the highest occupied molecular orbital state is localized on the porphyrin moiety. Molecular electrostatic potential maps clearly demonstrate the electron transfer phenomena from the porphyrin moiety to the fullerene in dyads 1 and 2.

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