Chaitanya, Kadali, Hai Ju, Xue, Heron, B. Mark and Gabbutt, Christopher D. (2013) Vibrational spectra and static vibrational contribution to first hyperpolarizability of naphthopyrans — A combined experimental and DFT study. Vibrational Spectroscopy, 69. pp. 65-83. ISSN 09242031

Two pairs of isomeric photochromic naphthopyrans were investigated by FT-IR and FT-Raman spectroscopy and by density functional theory (DFT) methods. The vibrational frequencies and contribution to first hyperpolarizabilities of the four naphthopyrans were determined at the B3LYP/6-31G (d,p) level.Comparison of the experimental and theoretical vibrational frequencies of the naphthopyrans was made. The assignments of the vibrational spectra have been carried out with the help of normal coordinate analysis (NCA). These results show that the ratio between pure vibrational contribution to the electronic contribution of first hyperpolarizability (ˇv/ˇe) increases when the 4-methoxyphenyl groups inthe symmetrical isomers is replaced by 4-morpholinophenyl and phenyl group resulting in an asymmet-rically substituted isomer pair. At the static limit, the low vibrational frequency modes have dominating contributions to the vibrational dipole polarizability and first hyperpolarizability.

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