Amide I vibrational modes in glycine dipeptide analog: Ab initio calculation studies

Sangyob Cha; Sihyun Ham; Minhaeng Cho

doi:10.1063/1.1483257

Amide I vibrational modes in glycine dipeptide analog: Ab initio calculation studies

Sangyob Cha, Sihyun Ham, Minhaeng Cho

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

74 Citations (Scopus)

Abstract

Coupling between two local amide I vibrational motions in glycine dipeptides was studied. The analysis was based on the assumption that the two peptides interact with each other via transition dipole coupling (TDC) model. It was found that the model was capable in quantitatively calculating spectroscopic properties like dipole moments, molecular polarizability, IR transition dipoles and intensity. Results also showed that the quantities related to the potential energy surfaces could not be accounted by TDC model.

Original language	English
Pages (from-to)	740-750
Number of pages	11
Journal	Journal of Chemical Physics
Volume	117
Issue number	2
DOIs	https://doi.org/10.1063/1.1483257
Publication status	Published - 2002 Jul 8

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1063/1.1483257

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title = "Amide I vibrational modes in glycine dipeptide analog: Ab initio calculation studies",

abstract = "Coupling between two local amide I vibrational motions in glycine dipeptides was studied. The analysis was based on the assumption that the two peptides interact with each other via transition dipole coupling (TDC) model. It was found that the model was capable in quantitatively calculating spectroscopic properties like dipole moments, molecular polarizability, IR transition dipoles and intensity. Results also showed that the quantities related to the potential energy surfaces could not be accounted by TDC model.",

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AB - Coupling between two local amide I vibrational motions in glycine dipeptides was studied. The analysis was based on the assumption that the two peptides interact with each other via transition dipole coupling (TDC) model. It was found that the model was capable in quantitatively calculating spectroscopic properties like dipole moments, molecular polarizability, IR transition dipoles and intensity. Results also showed that the quantities related to the potential energy surfaces could not be accounted by TDC model.

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Amide I vibrational modes in glycine dipeptide analog: Ab initio calculation studies

Abstract

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