Electronic transitions in hydrated indole: A MD INDO/S study

P. Ilich; C. Haydock; F. G. Prendergast

doi:10.1016/0009-2614(89)87306-3

Electronic transitions in hydrated indole: A MD INDO/S study

P. Ilich, C. Haydock, F. G. Prendergast

Pharmacology

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Abstract

Absorption shifts were simulated for hydrated indole by a combination of molecular dynamics and electronic structure calculations. The one-electron interaction terms were evaluated within the INDO/S-CISD method for a sequence of 2500 kinematic frames generated by molecular dynamics simulation of one indole surrounded by 233 water molecules. Transition energies and state electric dipole moments vary over a range of 1040 cm^-1 and 2.2 D for S_1←0 and show an overall slight red-shift and increase in the state moment moduli, in general agreement with absorption data.

Original language	English (US)
Pages (from-to)	129-134
Number of pages	6
Journal	Chemical Physics Letters
Volume	158
Issue number	1-2
DOIs	https://doi.org/10.1016/0009-2614(89)87306-3
State	Published - Jun 2 1989

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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title = "Electronic transitions in hydrated indole: A MD INDO/S study",

abstract = "Absorption shifts were simulated for hydrated indole by a combination of molecular dynamics and electronic structure calculations. The one-electron interaction terms were evaluated within the INDO/S-CISD method for a sequence of 2500 kinematic frames generated by molecular dynamics simulation of one indole surrounded by 233 water molecules. Transition energies and state electric dipole moments vary over a range of 1040 cm-1 and 2.2 D for S1←0 and show an overall slight red-shift and increase in the state moment moduli, in general agreement with absorption data.",

author = "P. Ilich and C. Haydock and Prendergast, {F. G.}",

note = "Funding Information: The authorsa ret hankful for ProfessorM .C. Zemer (University of Florida, Gainesville, FL) for the INDO/S program,t o Jill Smidt for typing the manuscript and to the reviewerf or useful comments.T his work was supportedb y the NIH grant GM34847.",

year = "1989",

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doi = "10.1016/0009-2614(89)87306-3",

language = "English (US)",

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T1 - Electronic transitions in hydrated indole

T2 - A MD INDO/S study

AU - Ilich, P.

AU - Haydock, C.

AU - Prendergast, F. G.

N1 - Funding Information: The authorsa ret hankful for ProfessorM .C. Zemer (University of Florida, Gainesville, FL) for the INDO/S program,t o Jill Smidt for typing the manuscript and to the reviewerf or useful comments.T his work was supportedb y the NIH grant GM34847.

PY - 1989/6/2

Y1 - 1989/6/2

N2 - Absorption shifts were simulated for hydrated indole by a combination of molecular dynamics and electronic structure calculations. The one-electron interaction terms were evaluated within the INDO/S-CISD method for a sequence of 2500 kinematic frames generated by molecular dynamics simulation of one indole surrounded by 233 water molecules. Transition energies and state electric dipole moments vary over a range of 1040 cm-1 and 2.2 D for S1←0 and show an overall slight red-shift and increase in the state moment moduli, in general agreement with absorption data.

AB - Absorption shifts were simulated for hydrated indole by a combination of molecular dynamics and electronic structure calculations. The one-electron interaction terms were evaluated within the INDO/S-CISD method for a sequence of 2500 kinematic frames generated by molecular dynamics simulation of one indole surrounded by 233 water molecules. Transition energies and state electric dipole moments vary over a range of 1040 cm-1 and 2.2 D for S1←0 and show an overall slight red-shift and increase in the state moment moduli, in general agreement with absorption data.

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Electronic transitions in hydrated indole: A MD INDO/S study

Abstract

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