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

Khaled Bahgat

doi:10.2478/s11532-006-0041-1

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

Khaled Bahgat

Source

Open Chemistry > 2006 > 4 > 4 > 773-785

Abstract

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.

Identifiers

journal ISSN :	2391-5420
DOI	10.2478/s11532-006-0041-1

Authors

Khaled Bahgat

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

Keywords

Acetyl coumarin FT-IR FT-Raman DFT HF calculations

Additional information

Publication languages: English

Data set: PSJD

Publisher

De Gruyter Open

Fields of science

No field of science has been suggested yet.

Bibliography

[1] R.J.H. Clark and R.E. Hester (Eds.): Spectroscopy of biological system, Advances in Spectroscopy, Vol. 13, Wiley, Chichester, 1986.
RELATION NAME
RELATION NAME

see all

article

Read online
Download
Add to read later
Add to collection
Add to followed
Share

Export to bibliography


Assign to other user
	×
Wrong email address

INFONA - science communication portal

Scaled quantum chemical studies of the structural and vibrational spectra of acetyl coumarin $("#expandableTitles").expandable();

Source

Abstract

Identifiers

Authors

User assignment

Assignment remove confirmation

You're going to remove this assignment. Are you sure?

Khaled Bahgat

Keywords

Additional information

Publisher

Fields of science

Fields of science

Bibliography

[1] R.J.H. Clark and R.E. Hester (Eds.): Spectroscopy of biological system, Advances in Spectroscopy, Vol. 13, Wiley, Chichester, 1986.

RELATION NAME

RELATION NAME

Share

Export to bibliography

Reporting an error / abuse

Sending the report failed

Accessibility options

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