Computing the inhomogeneous broadening of electronic transitions in solution: A first-principle quantum mechanical approach
CNR Ibb | back to homepage
CNR Ibb | back to homepage

Computing the inhomogeneous broadening of electronic transitions in solution: A first-principle quantum mechanical approach (417 views)

Avila FF, Improta R, Santoro F, Barone V

Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2011; 13(38): 17007-17012.

Export to BibTeX    Export to EndNote

Paper type: Journal Article,

Impact factor: 3.573, 5-year impact factor: 3.931

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-80053241980&partnerID=40&md5=75cdfe16c4bbab92529f3fa9fd08574c

Keywords: 4 Aminophthalimide, 4-Aminophthalimide, Coumarin C153, Coumarin Derivative, Fused Heterocyclic Rings, Phthalimide Derivative, Article, Chemical Structure, Chemistry, Electron, Quantum Theory, Spectroscopy, Heterocyclic Compounds With 4 Or More Rings, Models, Molecular, Spectrum Analysis,

Affiliations:
*** IBB - CNR ***

University of Málaga, Physical Chemistry, Faculty of Science, 29071 Málaga, Spain
CNR-Consiglio Nazionale Delle Ricerche, Istituto di Chimica Dei Composti OrganoMetallici (ICCOM-CNR), UOS di Pisa, via G. Moruzzi 1, I-56124 Pisa, Italy
Scuola Normale Superiore, Piazza dei Cavalieri, 7, I-56126 Pisa, Italy
University of M laga, Physical Chemistry, Faculty of Science, 29071 M laga, Spain


References:
Not available.
Computing the inhomogeneous broadening of electronic transitions in solution: A first-principle quantum mechanical approach

Starting from Marcus's relationship connecting the inhomogeneous broadening with the solvent reorganization energy and exploiting recent state-specific developments in PCM/TD-DFT calculations, we propose a procedure to estimate the polar broadening of optical transitions. When applied to two representative molecular probes, coumarin C153 and 4-aminophthalimide, in different solvents, our approach provides for the polar broadening values fully consistent with the experimental ones. Thanks to these achievements, for the first time fully ab initio vibrationally resolved absorption spectra in solution are computed, obtaining spectra for coumarin C153 in remarkable agreement with experiments. © 2011 the Owner Societies.
Computing the inhomogeneous broadening of electronic transitions in solution: A first-principle quantum mechanical approach

No results.
Computing the inhomogeneous broadening of electronic transitions in solution: A first-principle quantum mechanical approach

Filter those results▼
Query:  [X]
Options:
   Extended  
   IBB affiliation
 
Authors:  [X]
Paper type:  [X]
Start date:  [X]
End date:  [X]
Site:
[Clear form]
Select the year: 
Other filter: ([btitle,keywords] "4 Aminophthalimide" ...

Sort by:   date ▼▲   title ▲ ▼   journal ▲ ▼   authors ▲ ▼   I.F. ▲ ▼
Supuran CT, Alterio V, Di Fiore A, D'Ambrosio K, Carta F, Monti SM, De Simone G
* Inhibition of carbonic anhydrase IX targets primary tumors, metastases, and cancer stem cells: Three for the price of one (813 views)
Med Res Rev (ISSN: 1098-1128electronic, 0198-6325linking), 2018 Sep; 38(6): 1799-1836.
Impact Factor: 8.29
View    Export to BibTeX    Export to EndNote

Di Menna L, Joffe ME, Iacovelli L, Orlando R, Lindsley CW, Mairesse J, Gressèns P, Cannella M, Caraci F, Copani A, Bruno V, Battaglia G, Conn PJ, Nicoletti F
* Functional partnership between mGlu3 and mGlu5 metabotropic glutamate receptors in the central nervous system (514 views)
Neuropharm (ISSN: 0028-3908linking, 1873-7064electronic), 2018 Jan; 128: 301-313.
Impact Factor: 3.383
View    Export to BibTeX    Export to EndNote

De Simone G, Supuran CT
* Carbonic anhydrase IX: Biochemical and crystallographic characterization of a novel antitumor target (534 views)
Bba-Gen Subjects (ISSN: 1570-9639, 0006-3002, 0925-4439), 2010 Feb; 1804(2): 404-409.
Impact Factor: 2.773
View    Export to BibTeX    Export to EndNote

Guler OO, De Simone G, Supuran CT
* Drug design studies of the novel antitumor targets carbonic anhydrase IX and XII (636 views)
Curr Med Chem (ISSN: 0929-8673, 1875-533x, 1875-533xelectronic), 2010; 17(15): 1516-1526.
Impact Factor: 4.63
View    Export to BibTeX    Export to EndNote

Improta R, Scalmani G, Frisch MJ, Barone V
* Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach (846 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Sep 21; 127(7): N/D-N/D.
Impact Factor: 3.044
View    Export to BibTeX    Export to EndNote

Santoro F, Lami A, Improta R, Barone V
* Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution (668 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 May 14; 126(18): 184102-184102.
Impact Factor: 3.044
View    Export to BibTeX    Export to EndNote

Improta R, Barone V, Santoro F
* Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153 (665 views)
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic, 1433-7851linking), 2007; 46(3): 405-408.
Impact Factor: 10.031
View    Export to BibTeX    Export to EndNote

Improta R, Barone V, Scalmani G, Frisch MJ
* A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution (478 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2006 Sep 7; 125(5): N/D-N/D.
Impact Factor: 3.166
View    Export to BibTeX    Export to EndNote

8 Records (5 excluding Abstracts).
Total impact factor: 38.361 (29.107 excluding Abstracts).
Total 5 year impact factor: 31.006 (21.778 excluding Abstracts).

Last modified by Marco Comerci on Sunday 12 July 2020, 13:14:59
417 views. Last view on Sunday 01 December 2024, 1:03:19