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2006 | 4 | 4 | 773-785
Tytuł artykułu

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

Autorzy
Treść / Zawartość
Warianty tytułu
Języki publikacji
EN
Abstrakty
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.
Słowa kluczowe
Wydawca
Czasopismo
Rocznik
Tom
4
Numer
4
Strony
773-785
Opis fizyczny
Daty
wydano
2006-12-01
online
2006-12-01
Twórcy
  • Chemistry Department, Faculty of Petroleum and Mining Engineering, Suez Canal University, Suez, Egypt , Khabahgat1@hotmail.com
Bibliografia
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Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
bwmeta1.element.-psjd-doi-10_2478_s11532-006-0041-1
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