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Scaled quantum chemical studies of the structural and vibrational spectra of acetyl coumarin

✍ Scribed by Bahgat, Khaled

Book ID
111487923
Publisher
Walter de Gruyter GmbH
Year
2006
Tongue
English
Weight
244 KB
Volume
4
Category
Article
ISSN
2391-5420

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✦ Synopsis

The solid phase FT-IR and FR-Raman spectra of acetyl coumarin have been recorded in the regions 4000 -50 cm -1 . The spectra were interpreted with the aid of normal coordinate analysis following full structure optimization and force field calculations based on density functional theory (DFT) and Hartree-Fock (HF) at 6-31G* and 6-311++G** basis sets. The resulting force fields were transformed to internal coordinates, the calculated vibrational frequencies and normal modes were utilized in the assignment of the observed vibrational fundamentals. The measured spectral data were used to refine the vibrational force constants by means of a small number of scaling factors.

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Theoretical prediction of vibrational spectra. The a priori scaled quantum mechanical (SQM) force field and vibrational spectra of pyrimidine
✍ GΓ‘bor Pongor; GΓ©za Fogarasi; IldikΓ³ MagdΓ³; James E. Boggs; GΓ‘bor Keresztury; Igo πŸ“‚ Article πŸ“… 1992 πŸ› Elsevier Science 🌐 English βš– 797 KB

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