Anharmonicity and Spectra–Structure Correlations in MIR and NIR Spectra of Crystalline Menadione (Vitamin K<sub<3</sub<)

Mid-infrared (MIR) and near-infrared (NIR) spectra of crystalline menadione (vitamin K<sub<3</sub<) were measured and analyzed with aid of quantum chemical calculations. The calculations were carried out using the harmonic approach for the periodic model of crystal lattice and the anharm...
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Autor*in:	Krzysztof B. Beć [verfasserIn] Justyna Grabska [verfasserIn] Christian W. Huck [verfasserIn] Sylwester Mazurek [verfasserIn] Mirosław A. Czarnecki [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2021

Schlagwörter:	near-infrared (NIR) mid-infrared (MIR) spectroscopy overtones combination bands anharmonicity periodic boundary system

Übergeordnetes Werk:	In: Molecules - MDPI AG, 2003, 26(2021), 22, p 6779
Übergeordnetes Werk:	volume:26 ; year:2021 ; number:22, p 6779

Links:	Link aufrufen Link aufrufen Link aufrufen Journal toc

DOI / URN:	10.3390/molecules26226779

Katalog-ID:	DOAJ067953743

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520			\|a Mid-infrared (MIR) and near-infrared (NIR) spectra of crystalline menadione (vitamin K<sub<3</sub<) were measured and analyzed with aid of quantum chemical calculations. The calculations were carried out using the harmonic approach for the periodic model of crystal lattice and the anharmonic DVPT2 calculations applied for the single molecule model. The theoretical spectra accurately reconstructed the experimental ones permitting for reliable assignment of the MIR and NIR bands. For the first time, a detailed analysis of the NIR spectrum of a molecular system based on a naphthoquinone moiety was performed to elucidate the relationship between the chemical structure of menadione and the origin of the overtones and combination bands. In addition, the importance of these bands during interpretation of the MIR spectrum was demonstrated. The overtones and combination bands contribute to 46.4% of the total intensity of menadione in the range of 3600–2600 cm<sup<−1</sup<. Evidently, these bands play a key role in shaping of the C-H stretching region of MIR spectrum. We have shown also that the spectral regions without fundamentals may provide valuable structural information. For example, the theoretical calculations reliably reconstructed numerous overtones and combination bands in the 4000–3600 and 2800–1800 cm<sup<−1</sup< ranges. These results, provide a comprehensive origin of the fundamentals, overtones and combination bands in the NIR and MIR spectra of menadione, and the relationship of these spectral features with the molecular structure.
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spelling	10.3390/molecules26226779 doi (DE-627)DOAJ067953743 (DE-599)DOAJ1a4fdfd61ebd4a099b623baaa85bf06a DE-627 ger DE-627 rakwb eng QD241-441 Krzysztof B. Beć verfasserin aut Anharmonicity and Spectra–Structure Correlations in MIR and NIR Spectra of Crystalline Menadione (Vitamin K<sub<3</sub<) 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Mid-infrared (MIR) and near-infrared (NIR) spectra of crystalline menadione (vitamin K<sub<3</sub<) were measured and analyzed with aid of quantum chemical calculations. The calculations were carried out using the harmonic approach for the periodic model of crystal lattice and the anharmonic DVPT2 calculations applied for the single molecule model. The theoretical spectra accurately reconstructed the experimental ones permitting for reliable assignment of the MIR and NIR bands. For the first time, a detailed analysis of the NIR spectrum of a molecular system based on a naphthoquinone moiety was performed to elucidate the relationship between the chemical structure of menadione and the origin of the overtones and combination bands. In addition, the importance of these bands during interpretation of the MIR spectrum was demonstrated. The overtones and combination bands contribute to 46.4% of the total intensity of menadione in the range of 3600–2600 cm<sup<−1</sup<. Evidently, these bands play a key role in shaping of the C-H stretching region of MIR spectrum. We have shown also that the spectral regions without fundamentals may provide valuable structural information. For example, the theoretical calculations reliably reconstructed numerous overtones and combination bands in the 4000–3600 and 2800–1800 cm<sup<−1</sup< ranges. These results, provide a comprehensive origin of the fundamentals, overtones and combination bands in the NIR and MIR spectra of menadione, and the relationship of these spectral features with the molecular structure. near-infrared (NIR) mid-infrared (MIR) spectroscopy overtones combination bands anharmonicity periodic boundary system Organic chemistry Justyna Grabska verfasserin aut Christian W. Huck verfasserin aut Sylwester Mazurek verfasserin aut Mirosław A. Czarnecki verfasserin aut In Molecules MDPI AG, 2003 26(2021), 22, p 6779 (DE-627)311313132 (DE-600)2008644-1 14203049 nnns volume:26 year:2021 number:22, p 6779 https://doi.org/10.3390/molecules26226779 kostenfrei https://doaj.org/article/1a4fdfd61ebd4a099b623baaa85bf06a kostenfrei https://www.mdpi.com/1420-3049/26/22/6779 kostenfrei https://doaj.org/toc/1420-3049 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2111 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 26 2021 22, p 6779
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callnumber-first	Q - Science
author	Krzysztof B. Beć
spellingShingle	Krzysztof B. Beć misc QD241-441 misc near-infrared (NIR) misc mid-infrared (MIR) spectroscopy misc overtones misc combination bands misc anharmonicity misc periodic boundary system misc Organic chemistry Anharmonicity and Spectra–Structure Correlations in MIR and NIR Spectra of Crystalline Menadione (Vitamin K<sub<3</sub<)
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topic_title	QD241-441 Anharmonicity and Spectra–Structure Correlations in MIR and NIR Spectra of Crystalline Menadione (Vitamin K<sub<3</sub<) near-infrared (NIR) mid-infrared (MIR) spectroscopy overtones combination bands anharmonicity periodic boundary system
topic	misc QD241-441 misc near-infrared (NIR) misc mid-infrared (MIR) spectroscopy misc overtones misc combination bands misc anharmonicity misc periodic boundary system misc Organic chemistry
topic_unstemmed	misc QD241-441 misc near-infrared (NIR) misc mid-infrared (MIR) spectroscopy misc overtones misc combination bands misc anharmonicity misc periodic boundary system misc Organic chemistry
topic_browse	misc QD241-441 misc near-infrared (NIR) misc mid-infrared (MIR) spectroscopy misc overtones misc combination bands misc anharmonicity misc periodic boundary system misc Organic chemistry
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title	Anharmonicity and Spectra–Structure Correlations in MIR and NIR Spectra of Crystalline Menadione (Vitamin K<sub<3</sub<)
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title_full	Anharmonicity and Spectra–Structure Correlations in MIR and NIR Spectra of Crystalline Menadione (Vitamin K<sub<3</sub<)
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title_sort	anharmonicity and spectra–structure correlations in mir and nir spectra of crystalline menadione (vitamin k<sub<3</sub<)
callnumber	QD241-441
title_auth	Anharmonicity and Spectra–Structure Correlations in MIR and NIR Spectra of Crystalline Menadione (Vitamin K<sub<3</sub<)
abstract	Mid-infrared (MIR) and near-infrared (NIR) spectra of crystalline menadione (vitamin K<sub<3</sub<) were measured and analyzed with aid of quantum chemical calculations. The calculations were carried out using the harmonic approach for the periodic model of crystal lattice and the anharmonic DVPT2 calculations applied for the single molecule model. The theoretical spectra accurately reconstructed the experimental ones permitting for reliable assignment of the MIR and NIR bands. For the first time, a detailed analysis of the NIR spectrum of a molecular system based on a naphthoquinone moiety was performed to elucidate the relationship between the chemical structure of menadione and the origin of the overtones and combination bands. In addition, the importance of these bands during interpretation of the MIR spectrum was demonstrated. The overtones and combination bands contribute to 46.4% of the total intensity of menadione in the range of 3600–2600 cm<sup<−1</sup<. Evidently, these bands play a key role in shaping of the C-H stretching region of MIR spectrum. We have shown also that the spectral regions without fundamentals may provide valuable structural information. For example, the theoretical calculations reliably reconstructed numerous overtones and combination bands in the 4000–3600 and 2800–1800 cm<sup<−1</sup< ranges. These results, provide a comprehensive origin of the fundamentals, overtones and combination bands in the NIR and MIR spectra of menadione, and the relationship of these spectral features with the molecular structure.
abstractGer	Mid-infrared (MIR) and near-infrared (NIR) spectra of crystalline menadione (vitamin K<sub<3</sub<) were measured and analyzed with aid of quantum chemical calculations. The calculations were carried out using the harmonic approach for the periodic model of crystal lattice and the anharmonic DVPT2 calculations applied for the single molecule model. The theoretical spectra accurately reconstructed the experimental ones permitting for reliable assignment of the MIR and NIR bands. For the first time, a detailed analysis of the NIR spectrum of a molecular system based on a naphthoquinone moiety was performed to elucidate the relationship between the chemical structure of menadione and the origin of the overtones and combination bands. In addition, the importance of these bands during interpretation of the MIR spectrum was demonstrated. The overtones and combination bands contribute to 46.4% of the total intensity of menadione in the range of 3600–2600 cm<sup<−1</sup<. Evidently, these bands play a key role in shaping of the C-H stretching region of MIR spectrum. We have shown also that the spectral regions without fundamentals may provide valuable structural information. For example, the theoretical calculations reliably reconstructed numerous overtones and combination bands in the 4000–3600 and 2800–1800 cm<sup<−1</sup< ranges. These results, provide a comprehensive origin of the fundamentals, overtones and combination bands in the NIR and MIR spectra of menadione, and the relationship of these spectral features with the molecular structure.
abstract_unstemmed	Mid-infrared (MIR) and near-infrared (NIR) spectra of crystalline menadione (vitamin K<sub<3</sub<) were measured and analyzed with aid of quantum chemical calculations. The calculations were carried out using the harmonic approach for the periodic model of crystal lattice and the anharmonic DVPT2 calculations applied for the single molecule model. The theoretical spectra accurately reconstructed the experimental ones permitting for reliable assignment of the MIR and NIR bands. For the first time, a detailed analysis of the NIR spectrum of a molecular system based on a naphthoquinone moiety was performed to elucidate the relationship between the chemical structure of menadione and the origin of the overtones and combination bands. In addition, the importance of these bands during interpretation of the MIR spectrum was demonstrated. The overtones and combination bands contribute to 46.4% of the total intensity of menadione in the range of 3600–2600 cm<sup<−1</sup<. Evidently, these bands play a key role in shaping of the C-H stretching region of MIR spectrum. We have shown also that the spectral regions without fundamentals may provide valuable structural information. For example, the theoretical calculations reliably reconstructed numerous overtones and combination bands in the 4000–3600 and 2800–1800 cm<sup<−1</sup< ranges. These results, provide a comprehensive origin of the fundamentals, overtones and combination bands in the NIR and MIR spectra of menadione, and the relationship of these spectral features with the molecular structure.
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container_issue	22, p 6779
title_short	Anharmonicity and Spectra–Structure Correlations in MIR and NIR Spectra of Crystalline Menadione (Vitamin K<sub<3</sub<)
url	https://doi.org/10.3390/molecules26226779 https://doaj.org/article/1a4fdfd61ebd4a099b623baaa85bf06a https://www.mdpi.com/1420-3049/26/22/6779 https://doaj.org/toc/1420-3049
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Anharmonicity and Spectra–Structure Correlations in MIR and NIR Spectra of Crystalline Menadione (Vitamin K<sub<3</sub<)

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