High-Polarity solvents decreasing the two-photon transition probability of through-space charge-transfer systems -A surprising in silico observation

Journal of Physical Chemistry Letters

Volumn 3, Issue 8, 2012, Pages 961-966

  Alam, Md Mehboob ^a   Chattopadhyaya, Mausumi ^a   Chakrabarti, Swapan ^a   Ruud, Kenneth ^b  

^a UNIVERSITY OF CALCUTTA   (India)

^b UNIVERSITY OF TROMSØ   (Norway)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSFER; PHOTONS; TWO PHOTON PROCESSES;

AB INITIO CALCULATIONS; DESTRUCTIVE INTERFERENCE; IN-SILICO; NON-POLAR; NON-POLAR SOLVENTS; OPTICAL CHANNELS; PARACYCLOPHANE DERIVATIVES; POLAR SOLVENTS; SOLVENT POLARITY; TWO PHOTON; TWO-PHOTON ABSORPTION CROSS SECTION; TWO-PHOTON TRANSITIONS;

SOLVENTS;

EID: 84962426763     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz300198y     Document Type: Article

References (28)

1. Mayer, M. G. Uber Elementarakte mit zwei Quantensprungen Ann. Phys. 1931, 9, 273-294
2. 2+ Phys. Rev. Lett. 1961, 7, 229-231
3. Liu, K.; Wang, Y.; Tu, Y.; Ågren, H.; Luo, Y. Two-Photon Absorption of Hydrogen-Bonded Octupolar Molecule Clusters J. Phys. Chem. B 2008, 112, 4387-4392
4. Ferrighi, L.; Frediani, L.; Fossgaard, E.; Ruud, K. Two-Photon Absorption of [2.2]Paracyclophane Derivatives in Solution: A Theoretical Investigation J. Chem. Phys. 2007, 127, 244103-244112
5. Terenziani, F.; Katan, C.; Badaeva, E.; Tretiak, S.; Ågren, H. Enhanced Two-Photon Absorption of Organic Chromophores: Theoretical and Experimental Assessments Adv. Mater. 2008, 20, 4641-4678
6. Cronstrand, P.; Luo, Y.; Ågren, H. Effects of Dipole Alignment and Channel Interference on Two-Photon Absorption Cross Sections of Two-Dimensional Charge-Transfer Systems J. Chem. Phys. 2002, 117, 11102-11106
7. Alam, M. M.; Chattopadhyaya, M.; Chakrabarti, S. Solvent Induced Channel Interference in the Two-Photon Absorption Process -A Theoretical Study with a Generalized Few-State-Model in Three Dimensions Phys. Chem. Chem. Phys. 2012, 14, 1156-1165
8. Murugan, N. A.; Kongsted, J.; Rinkevicius, Z.; Aidas, K.; Mikkelsen, K. V.; Ågren, H. Hybrid Density Functional Theory/Molecular Mechanics Calculations of Two-Photon Absorption of Dimethylamino Nitro Stilbene in Solution Phys. Chem. Chem. Phys. 2011, 13, 12506-12516
9. Easwaramoorthi, S.; Shin, J.-Y.; Cho, S.; Kim, P.; Inokuma, Y.; Tsurumaki, E.; Osuka, A.; Kim, D. Versatile Photophysical Properties of meso-Aryl-Substituted Subporphyrins: Dipolar and Octupolar Charge-Transfer Interactions Chem.-Eur. J. 2009, 15, 12005-12017
10. Song, Y.-Z.; Li, D.-M.; Song, X.-N.; Huang, X.-M.; Wang, C.-K. Solvent Effects on Two-Photon Absorption Cross Sections of a Newly Synthesized Polymerization Initiator J. Mol. Struct.: THEOCHEM 2006, 772, 75-79
11. Yan, Y.; Li, B.; Liu, K.; Dong, Z.; Wang, X.; Qian, S. Enhanced Two-Photon Absorption and Ultrafast Dynamics of a New Multibranched Chromophore With a Dibenzothiophene Core J. Phys. Chem. A 2007, 111, 4188-4194 (Pubitemid 46910765)
12. Woo, H. Y.; Liu, B.; Kohler, B.; Korystov, D.; Mikhailovsky, A.; Bazan, G. C. Solvent Effects on the Two-Photon Absorption of Distrylbenzene Chromophores J. Am. Chem. Soc. 2005, 127, 14721-14729 (Pubitemid 41511010)
13. Woo, H. Y.; Hong, J. W.; Liu, B.; Mikhailovsky, A.; Korystov, D.; Bazan, G. C. Water-Soluble [2.2]Paracyclophane Chromophores With Large Two-Photon Action Cross Sections J. Am. Chem. Soc. 2005, 127, 820-821 (Pubitemid 40144268)
14. Olsen, J.; Jørgensen, P. Linear and Nonlinear Response Functions for an Exact State and for an MCSCF State J. Chem. Phys. 1985, 82, 3235-3264
15. Hettema, H.; Jensen, H. J. Aa.; Jørgensen, P.; Olsen, J. Quadratic Response Functions for a Multiconfigurational Self-Consistent Field Wave Function J. Chem. Phys. 1992, 97, 1174-1190
16. GAUSSIAN 03, revision B.03; Gaussian, Inc.: Wallingford, CT, 2004.
17. Chakrabarti, S.; Ruud, K. Large Two-Photon Absorption Cross Section; Molecular Tweezer as a New Promising Class of Compounds for Nonlinear Optics Phys. Chem. Chem. Phys. 2009, 11, 2592-2596
18. Salek, P.; Vahtras, O.; Helgaker, T.; Ågren, H. Density-Functional Theory of Linear and Nonlinear Time-Dependent Molecular Properties J. Chem. Phys. 2002, 117, 9630-9645
19. DALTON, a molecular electronic structure program; release Dalton2011 (Rev. 0, July 2011). http://www.kjemi.uio.no/software/dalton/dalton.html (2011).
20. Yanai, T.; Tew, D. P.; Handy, N. C. A New Hybrid Exchange-Correlation Functional Using the Coulomb-Attenuating Method (CAM-B3LYP) Chem. Phys. Lett. 2004, 393, 51-57
21. Friese, D. H.; Hättig, C.; Ruud., K. Calculation of Two-Photon Absorption Strengths with the Approximate Coupled Cluster Singles and Doubles Model CC2 Using the Resolution-of-Identity Approximation Phys. Chem. Chem. Phys. 2012, 14, 1175
22. Frediani, L.; Rinkevicius, Z.; Ågren, H. Two-Photon Absorption in Solution by Means of Time-Dependent Density-Functional Theory and the Polarizable Continuum Model J. Chem. Phys. 2005, 122, 244104
23. Miertus, S.; Scrocco, E.; Tomasi, J. Electrostatic Interaction of a Solute with a Continuum. A Direct Utilization of ab initio Molecular Potentials for the Prevision of Solvent Effects Chem. Phys. 1981, 55, 117-129
24. Murugan, A.; Kongsted, J.; Zilvinas, R.; Ågren, H. Breakdown of the First Hyperpolarizability/Bond-Length Alternation Parameter Relationship Proc. Natl. Acad. Sci. U.S.A. 2010, 107, 16453-16458
25. Peach, M. J. G.; Benfield, P.; Helgaker, T.; Tozer, D. J. Excitation Energies in Density Functional Theory: An Evaluation and a Diagnostic Test J. Chem. Phys. 2008, 128, 044118-044125
26. Alam, M. M.; Chattopadhyaya, M.; Chakrabarti, S. A Critical Theoretical Study on the Two-Photon Absorption Properties of Some Selective triaryl borane-1-naphthylphenyl amine Based Charge Transfer Molecules Phys. Chem. Chem. Phys. 2011, 13, 9285-9292
27. Chattopadhyaya, M.; Alam, M. M.; Chakrabarti, S. New Design Strategy For the Two-Photon Active Material Based on Push-Pull Substituted Bisanthene Molecule J. Phys. Chem. A 2011, 115, 2607-2614
28. Peach, M. J. G.; Sueur, C. R.; Le.; Ruud, K.; Guillaume, M.; Tozer, D. J. TDDFT Diagnostic Testing and Functional Assessment for Triazene Chromophores Phys. Chem. Chem. Phys. 2009, 11, 4465-4470