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

• Authors: Khaled Bahgat
• Languages of publication: EN

Abstracts

EN

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.

Keywords

EN

Acetyl coumarin; FT-IR; FT-Raman; DFT; HF calculations

• Publisher: De Gruyter Open
• Journal: Open Chemistry
• Year: 2006
• Volume: 4
• Issue: 4
• Pages: 773-785

Dates

published

1 - 12 - 2006

online

1 - 12 - 2006

Contributors

author

Khaled Bahgat

• Chemistry Department, Faculty of Petroleum and Mining Engineering, Suez Canal University, Suez, Egypt

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Identifiers

DOI

10.2478/s11532-006-0041-1