Transferable Specific Scaling Factors for Interpretation of Infrared Spectra of Biomolecules from Density Functional Theory
A set of transferable local scaling factors is established for assignment of infrared spectra of molecular systems of biological interest experimentally recorded under gas-phase conditions. Each scaling factor is specific for an experimentally observable vibrational mode chosen among those bringing...
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| Veröffentlicht in: | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2008-11, Vol.112 (46), p.11656-11660 |
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| container_end_page | 11660 |
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| container_issue | 46 |
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| container_title | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory |
| container_volume | 112 |
| creator | Bouteiller, Yves Gillet, Jean-Christophe Grégoire, Gilles Schermann, Jean Pierre |
| description | A set of transferable local scaling factors is established for assignment of infrared spectra of molecular systems of biological interest experimentally recorded under gas-phase conditions. Each scaling factor is specific for an experimentally observable vibrational mode chosen among those bringing significant structural information. Those factors are provided for harmonic calculations at the DFT B3LYP and DFT B3PW91 levels respectively with 7 and 2 different basis sets. The used training set of neutral molecules comprises nucleobases, aminoacids, peptides, sugars, and neurotransmitters. The proposed specific scaling factors usable for unambiguous conformer assignments lead to typical prediction errors ca. 10 cm−1 for free and moderately hydrogen-bonded group frequencies with red-shifts up to 200 cm−1. |
| doi_str_mv | 10.1021/jp805854q |
| format | Article |
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A</addtitle><date>2008-11-20</date><risdate>2008</risdate><volume>112</volume><issue>46</issue><spage>11656</spage><epage>11660</epage><pages>11656-11660</pages><issn>1089-5639</issn><eissn>1520-5215</eissn><abstract>A set of transferable local scaling factors is established for assignment of infrared spectra of molecular systems of biological interest experimentally recorded under gas-phase conditions. Each scaling factor is specific for an experimentally observable vibrational mode chosen among those bringing significant structural information. Those factors are provided for harmonic calculations at the DFT B3LYP and DFT B3PW91 levels respectively with 7 and 2 different basis sets. The used training set of neutral molecules comprises nucleobases, aminoacids, peptides, sugars, and neurotransmitters. 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| ispartof | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-11, Vol.112 (46), p.11656-11660 |
| issn | 1089-5639 1520-5215 |
| language | eng |
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| source | MEDLINE; ACS Publications |
| subjects | A: Kinetics, Spectroscopy Atomic and Molecular Clusters Carbohydrates - chemistry Gases - chemistry Neurotransmitter Agents - chemistry Peptides - chemistry Physics Purines - chemistry Pyrimidines - chemistry Quantum Theory Reproducibility of Results Software Spectrophotometry, Infrared Vibration |
| title | Transferable Specific Scaling Factors for Interpretation of Infrared Spectra of Biomolecules from Density Functional Theory |
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