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1 Electronic Supplementary Material (ESI) for New Journal of Chemistry. This journal is The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017 Supplementary Information Effects of Different Proton donor and acceptor groups on Excited-State Intramolecular Proton Transfers of Aminotype and Hydroxy-type Hydrogen-Bonding Molecules: Theoretical Insights Narissa Kanlayakan, a Khanittha Kerdpol, a Chanatkran Prommin, a Rusrina Salaeh, a Warinthon Chansen, a Chanchai Sattayanon, a and Nawee Kungwan a,* a Department of Chemistry, Faculty of Science, Chiang Mai University, Chiang Mai 50200, Thailand *Corresponding author naweekung@gmail.com
2 Table S1 The intramolecular hydrogen-bonded distances (R1 and R2), the important distances between heavy atoms (Å), and a dihedral angle ( ) of compounds (tautomer form) in gas phase computed at B3LYP/TD- B3LYP with TZVP basis set. Compounds NH 2 -type R1 R2 S state 0 N1 N2/ N1 O1 N1C1C2C3 R1 R2 S state 1 N1 N2/ N1 O1 N1C1C2C3 R1 * R2 * APBI APBT HNHPIP OH-type HBI HBT HPIP * R1 = R1 of S 1 state R1 of S 0 state, R1 of all compounds are positive value. * R2 = R2 of S 1 state R2 of S 0 state, R2 of all compounds are negative value. Figure S1. The simulated IR spectra of (a) APBT, (b) HBT, (c) HNHPIP, and (d) HPIP both in the ground state (black line) and the excited-state (red line). The stretching vibrational modes of the symmetric and antisymmetric N H of NH 2 -type compounds, and O H of OH-type compounds are labeled as pink, green and blue, respectively.
3 Figure S2. Frontier molecular orbitals of tautomer forms for all compounds (tautomer form) computed at B3LYP/TZVP level. Figure S3. Analyses of all no ESIPT trajectories of APBT: (a) Time evolution of average breaking and forming bonds, (b) Average torsion angle (N1C1C2C3), and (c) Average S 1 and S 0 energies and average energy difference between S 1 and S 0 states.
4 Atomic coordinates for all equilibrium geometries APBI_S 0 _Normal APBI_S 1 _Normal C C C C C C C C C C C C H H H H H H H H N N C C C C C C C C C C H H C C H H H H H H N N H H H H C C N N H H APBI_S 0 _Tautomer APBI_S 1 _Tautomer C C C C C C C C C C C C H H H H H H H H N N C C C C C C C C C C H H C C H H H H H H N N H H H H C C N N H H
5
6 HBI_S 0 _Normal HBI_S 1 _Normal C C C C C C C C C C C C H H H H H H H H N N C C C C C C C C C C H H C C H H H H H H C C N N H H O O H H HBI_S 0 _Tautomer HBI_S 1 _Tautomer C C C C C C C C C C C C H H H H H H H H N N C C C C C C C C C C H H C C H H H H H H C C N N H H O O H H
7 APBT_S 0 _Normal APBT _S 1 _Normal C C C C C C C C C C C C H H H H H H H H N N C C C C C C C C C C H H C C H H H H H H N N H H H H C C S S APBT _S 0 _Tautomer APBT _S 1 _Tautomer C C C C C C C C C C C C H H H H H H H H N N C C C C C C C C C C H H C C H H H H H H N N H H H H C C S S
8 HBT_S 0 _Normal HBT_S 1 _Normal C C C C C C C C C C C C H H H H H H H H N N C C C C C C C C C C H H C C H H H H H H C C S S O O H H HBT_S 0 _Tautomer HBT_S 1 _Tautomer C C C C C C C C C C C C H H H H H H H H N N C C C C C C C C C C H H C C H H H H H H C C S S O O H H
9 HNHPIP_S 0 _Normal HNHPIP_S 1 _Normal C C C C C C C C C C C C C C H H H H H H H H H H N N N N C C C C C C C C C C H H C C H H H H H H N N H H H H HNHPIP_S 0 _ Tautomer HNHPIP_S 1 _ Tautomer C C C C C C C C C C C C C C H H H H H H H H H H N N N N C C C C C C C C C C H H C C H H H H H H N N H H H H
10 HPIP_S 0 _Normal C C C C C C C H H H H H N N C C C C C H C H H H O H HPIP_S 0 _Tautomer C C C C C C C H H H H H N N C C C C C H C H H H O H HPIP _S 1 _Normal C C C C C C C H H H H H N N C C C C C H C H H H O H HPIP_S 1 _Tautomer C C C C C C C H H H H H N N C C C C C H C H H H O H
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