Greetings.
I have a UV-Vis
spectra of a compound at different concentrations. (10-2M to 10-5M)
At higher concentration( ~10-2 M), the experimental peaks
match well with TDDFT/6-31+G* values (400nm), whereas at lower concentration
(~10-5M), the experimental peaks match with CIS/6-31+G* values (280
nm).
The IR values obtained experimentally and computationally
matches well (for DFT values).
I would be thankful if
someone could help me in knowing as to which value (TDDFT or CIS) to consider
for assigning UV-VIS spectra computationally.
thanking
you.
ashu