دورية أكاديمية
Investigations of FT-IR, FT-Raman, FT-NMR spectra and quantum chemical computations of Esculetin molecule
| العنوان: | Investigations of FT-IR, FT-Raman, FT-NMR spectra and quantum chemical computations of Esculetin molecule |
|---|---|
| المؤلفون: | Erdogdu, Yusuf |
| المساهمون: | Kırşehir Ahi Evran Üniversitesi, Fen-Edebiyat Fakültesi, Fizik Bölümü |
| بيانات النشر: | PERGAMON-ELSEVIER SCIENCE LTD |
| سنة النشر: | 2013 |
| المجموعة: | Kırşehir Ahi Evran University Institutional Repository (DSpace@Kırşehir) |
| مصطلحات موضوعية: | Esculetin, DFT, FT-IR, FT-Raman and FT-NMR |
| الوصف: | WOS: 000317545600004 ; PubMed ID: 23353760 ; In this work, we report a combined experimental and theoretical study on molecular structure, vibrational spectra and electronic properties of Esculetin (ESC). The FT-IR, FT-Raman and FT-NMR spectra have been recorded and analyzed. The molecular geometry, harmonic vibrational frequencies, chemical shifts, HOMO, LUMO energies and molecular electrostatic potential map of ESC have been calculated by using Density Functional Theory (B3LYP) with 6-311G++(d,p), cc-pVDZ, cc-pVQZ and cc-pVTZ basis sets. (C) 2012 Elsevier B.V. All rights reserved. ; Ahi Evran UniversityAhi Evran University [FEN.4003.12.013] ; Y. Erdogdu would like to thank Ahi Evran University Research Fund for its financial support, Project Numbers: FEN.4003.12.013. Computing resources used in this work were provided by the National Center for High Performance Computing of Turkey (UYBHM). |
| نوع الوثيقة: | article in journal/newspaper |
| اللغة: | English |
| تدمد: | 1386-1425 |
| العلاقة: | SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY; Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı; https://dx.doi.org/10.1016/j.saa.2012.12.043Test; https://hdl.handle.net/20.500.12513/2314Test; 106; 25; 33 |
| DOI: | 10.1016/j.saa.2012.12.043 |
| الإتاحة: | https://doi.org/20.500.12513/2314Test https://doi.org/10.1016/j.saa.2012.12.043Test https://hdl.handle.net/20.500.12513/2314Test |
| حقوق: | info:eu-repo/semantics/closedAccess |
| رقم الانضمام: | edsbas.B2CDB16 |
| قاعدة البيانات: | BASE |
| تدمد: | 13861425 |
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| DOI: | 10.1016/j.saa.2012.12.043 |