TY - JOUR
T1 - Tautomerism in substituted cyanopyridone
T2 - Ultrafast dynamics and TDDFT studies in water
AU - Saleh, Na'Il
AU - Graham, John P.
AU - Nawaz, Muhammad
AU - Hisaindee, Soleiman
AU - Rauf, Muhammad A.
N1 - Funding Information:
N.S. thanks the research program in United Arab Emirates University for financial grant number 27/11/2 .
PY - 2014/4/29
Y1 - 2014/4/29
N2 - Tautomerism of cyanopyridone (CPy) has been studied in both the ground (S0) and first singlet excited (S1) electronic states by means of steady-state and time resolved optical spectroscopy as well as time-dependent density functional theory (TDDFT) calculations. The enol (E)-to-keto (K) tautomerization reactions occur in both the ground and excited states of the neutral structures in water. Gas-phase calculations for the K and E tautomers support that both have similar energies in the ground state. Calculations of the S1 states of each tautomer suggest the energy difference between the tautomers is increased in the excited state, favoring the K tautomer.
AB - Tautomerism of cyanopyridone (CPy) has been studied in both the ground (S0) and first singlet excited (S1) electronic states by means of steady-state and time resolved optical spectroscopy as well as time-dependent density functional theory (TDDFT) calculations. The enol (E)-to-keto (K) tautomerization reactions occur in both the ground and excited states of the neutral structures in water. Gas-phase calculations for the K and E tautomers support that both have similar energies in the ground state. Calculations of the S1 states of each tautomer suggest the energy difference between the tautomers is increased in the excited state, favoring the K tautomer.
UR - http://www.scopus.com/inward/record.url?scp=84898424312&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84898424312&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2014.03.049
DO - 10.1016/j.cplett.2014.03.049
M3 - Article
AN - SCOPUS:84898424312
SN - 0009-2614
VL - 600
SP - 1
EP - 6
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -