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  4. CNDOL: A fast and reliable method for the calculation of electronic properties of very large systems. Applications to retinal binding pocket in rhodopsin and gas phase porphine
 
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research article

CNDOL: A fast and reliable method for the calculation of electronic properties of very large systems. Applications to retinal binding pocket in rhodopsin and gas phase porphine

Montero-Cabrera, Luis Alberto
•
Rohrig, Ute  
•
Padron-Garcia, Juan A.
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2007
The Journal of Chemical Physics

Very large mol. systems can be calcd. with the so called CNDOL approx. Hamiltonians that have been developed by avoiding oversimplifications and only using a priori parameters and formulas from the simpler NDO methods. A new diagonal monoelectronic term named CNDOL/21 shows great consistency and easier SCF convergence when used together with an appropriate function for charge repulsion energies that is derived from traditional formulas. It is possible to obtain a priori MOs and electron excitation properties after the CI of single excited determinants with reliability, maintaining interpretative possibilities even being a simplified Hamiltonian. Tests with some unequivocal gas phase maxima of simple mols. (benzene, furfural, acetaldehyde, hexyl alc., Me amine, 2,5 di-Me 2,4 hexadiene, and Et sulfide) ratify the general quality of this approach in comparison with other methods. The calcn. of large systems as porphine in gas phase and a model of the complete retinal binding pocket in rhodopsin with 622 basis functions on 280 atoms at the quantum mech. level show reliability leading to a resulting first allowed transition in 483 nm, very similar to the known exptl. value of 500 nm of "dark state. " In this very important case, our model gives a central role in this excitation to a charge transfer from the neighboring Glu- counterion to the retinaldehyde polyene chain. Tests with gas phase maxima of some important mols. corroborate the reliability of CNDOL/2 Hamiltonians.

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Type
research article
DOI
10.1063/1.2761869
Web of Science ID

WOS:000250140800072

Author(s)
Montero-Cabrera, Luis Alberto
•
Rohrig, Ute  
•
Padron-Garcia, Juan A.
•
Crespo-Otero, Rachel
•
Montero-Alejo, Ana L.
•
Garcia de la Vega, Jose M.
•
Chergui, Majed  
•
Rothlisberger, Ursula  
Date Issued

2007

Published in
The Journal of Chemical Physics
Volume

127

Issue

14

Start page

145102/1

End page

145102/7

Subjects

CNDO

•

Electronic excitation

•

Electronic transition

•

Franck-Condon principle

•

LUMO (CNDOL a fast and reliable method for the calcn. of electronic properties of very large systems applied to retinal binding pocket in rhodopsin and gas phase porphine)

•

Rhodopsins Role: PRP (Properties) (CNDOL a fast and reliable method for the calcn. of electronic properties of very large systems applied to retinal binding pocket in rhodopsin and gas phase porphine)

•

Molecular structure (optimized; CNDOL a fast and reliable method for the calcn. of electronic properties of very large systems applied to retinal binding pocket in rhodopsin and gas phase porphine)

•

CNDOL calcn electronic property porphine retinal binding pocket

Note

CAN 147:468899 22-2 Physical Organic Chemistry Laboratorio de Quimica Computacional y Teorica, Facultad de Quimica,Universidad de La Habana,Havana,Cuba. Journal 0021-9606 written in English. 101-60-0 (Porphine); 116-31-4 (Retinal) Role: PRP (Properties) (CNDOL, a fast and reliable method for the calcn. of electronic properties of very large systems applied to retinal binding pocket in rhodopsin and gas phase porphine)

Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LSU  
LCBC  
Available on Infoscience
February 27, 2006
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/225771
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