Solvatochromic shifts of a polarity probe implicit and explicit solvent modeling
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1 Solvatochromic shifts of a polarity probe implicit and explicit solvent modeling Andrzej Eilmes Faculty of Chemistry, Jagiellonian University, Kraków
2 solvent effects in absorption spectra Absorption spectra of organic molecules in gas phase and in condensed matter (in solutions) are different solvatochromic shifts Two important factors contributing to the solvent effect: -electrostatic interactions with the medium -specific interactions (e.g. hydrogen bonding) Empirical parameters describe polarity/polarizability of the solvent and its ability to form hydrogen bonds. Kamlet-Taft parameters derived from experimental spectra of selected molecules serving as solvatochromic probes. Question: Are we able to reproduce the shifts in theoretical calculations?
3 solvent modeling: explicit vs. implicit implicit solvent model (e.g. Polarizable Continuum Model): ε computationally cheap accounts mainly for electrostatics specific interactions are usually not reproduced no insight into individual interactions
4 solvent modeling: explicit vs. implicit explicit solvent model: computationally demanding could describe specific interactions if appropriate method was used individual interactions can be traced
5 model system - probe molecule: N,N-diethyl-4-nitroaniline O O N N - four common molecular solvents: water, dimethylsulfoxide (DMSO), acetonitrile, acetone - implicit solvent: variants of the PCM model - explicit solvent: sequential MD/QM approach - ZINDO/S, PM6-CIS and TDDFT used to compute excitation energies
6 dominant NTO pairs vacuum PCM water
7 implicit solvation water DMSO acetonitrile acetone ε static, ε 78.4, , , , 1.85 exp TDDFT/PCM TDDFT/PCM(equil. solv.) TDDFT/PCM(st. spec. solv.) TDDFT/PCM(SAS) TDDFT/CPCM TDDFT/SCIPCM TDDFT/SMD TDDFT/SMD(st. spec. solv.) ZINDO/PCM PM6-CIS/PCM
8 implicit solvation neither model gives satisfactory reproduction of experimental results usually very small differences between solvents and wrong relative shift DMSO vs. water models with SMD atomic radii or solvent accessible surface predict significantly larger shift for water problem with electrostatics? possible hydrogen bonds?
9 explicit solvent: MD simulations Classical Molecular Dynamics simulations (Tinker v.5) MM3-based force field frozen geometry of the probe molecule periodic simulation box solvent molecules NVT ensemble at 300 K short (0.2 ns) equilibration, production trajectory collected for 1 ns
10 Got MD trajectories, what next? acetonitrile DMSO
11 InSilicoLab and Trajectory Sculptor Preparation of large sets of input files from MD trajectories may be greatly facilitated by the Trajectory Scupltor tool in InSilicoLab
12 reduced MD trajectories water acetone
13 explicit solvent: simulated spectra ZINDO/S
14 explicit solvent: simulated spectra TDDFT (6-311+G* solute, 3-21G solvent)
15 explicit solvent: simulated spectra strikingly wrong results of semiempirical approaches problems with water qualitatively correct sequence from TD- DFT (but DMSO shift too small compared to acetone and acetonitrile) exp
16 explicit solvent: orbitals
17 combined approach solute + explicit solvent molecules embedded in PCM continuous solvent improved convergence toward bulk solvent
18 conclusions Implicit solvent models encountered serious problems with proper description of solvatochromic shitfs of a probe molecule Problems related to electrostatics (atomic radii) and specific interactions Semiempirical approaches in explicit solvent model fail to reproduce shifts for water TDDFT method performs better (although not perfectly need for better MD simulation and QC method?) Combined approach may improve the description of solvent effect at moderate cost, provided that the implicit method is reliable This research was supported in part by the National Science Centre grant no. 2012/07/B/ST4/00573
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