Opening book details…
Can I read Calculation of Vibrational Spectra for Cyanobiphenyl Liquid Crystals on EtoBox?
Calculation of Vibrational Spectra for Cyanobiphenyl Liquid Crystals by K Merkel; R Wrzalik; A Kocot is a Chemistry article available to read on EtoBox.
What is Calculation of Vibrational Spectra for Cyanobiphenyl Liquid Crystals about?
Density functional theory, B3-LYP with the 6-31G p basis set was applied to study the structures and vibrational infrared (IR) spectra of biphenyl derivatives. The calculated force ®elds were scaled using the scaled quantum mechanical force ®eld method. The predicted vibrational frequencies were compared with the experimental IR and Raman spectra (500± 4000 cm 21 ). The spectra were interpreted and vibrational assignments were reported. This study shows that the scaled density functional force ®eld approach enables, through the transferability of scale factors, good interpretation of vibrational spectra of large molecules.
Who reads Calculation of Vibrational Spectra for Cyanobiphenyl Liquid Crystals?
It is typically read by researchers, students, and practitioners in Chemistry.
- Author
- K Merkel; R Wrzalik; A Kocot
- Publisher
- Elsevier Science; Elsevier ; Elsevier BV (ISSN 0022-2860)
- Published
- 2001
- Language
- EN
- Field
- Chemistry (Physical Sciences)