Z. Li, Hydrogen Bonded Supramolecular Structures, Lecture Notes in Chemistry, vol.87, 2015.

J. D. Puglisi, L. Chen, A. D. Frankel, and J. R. Williamson, Role of RNA Structure in Arginine Recognition of TAR RNA, Proc. Natl. Acad. Sci. U.S.A, vol.90, pp.3680-3684, 1993.

N. P. Pavletich and C. O. Pabo, Zinc Finger-DNA Recognition: Crystal Structure of a Zif268-DNA Complex at 2.1 A. Science, vol.252, pp.809-817, 1991.

J. M. Berg, Zinc Finger Domains: From Predictions to Design, Acc. Chem. Res, vol.28, pp.14-19, 1995.

E. E. Howell, J. E. Villafranca, M. S. Warren, S. J. Oatley, and J. Kraut, Functional Role of Aspartic Acid-27 in Dihydrofolate Reductase Revealed by Mutagenesis, Science, vol.231, pp.1123-1128, 1986.

B. R. Crane, L. M. Siegel, and E. D. Getzoff, Sulfite reductase structure at 1.6 A: evolution and catalysis for reduction of inorganic anions, Science, vol.270, pp.59-60, 1995.

J. P. Kirby, J. A. Roberts, and D. G. Nocera, Significant Effect of Salt Bridges on Electron Transfer

, J. Am. Chem. Soc, vol.119, pp.9230-9236, 1997.

V. Amendola, L. Fabbrizzi, and L. Mosca, Anion Recognition by Hydrogen Bonding: Urea-Based Receptors, Chem. Soc. Rev, vol.39, pp.3889-3915, 2010.

A. Li, J. Wang, F. Wang, and Y. Jiang, Anion Complexation and Sensing Using Modified Urea and Thiourea-Based Receptors, Chem. Soc. Rev, vol.39, pp.3729-3745, 2010.

S. Zhang and L. Echegoyen, Selective Anion Sensing by a Tris-Amide CTV Derivative: 1H NMR Titration, Self-Assembled Monolayers, and Impedance Spectroscopy, J. Am. Chem. Soc, vol.127, 2005.

M. J. Chmielewski and J. Jurczak, Anion Recognition by Neutral Macrocyclic Amides, Chem. Eur. J, vol.11, pp.6080-6094, 2005.

V. K. Gupta, L. P. Singh, S. Chandra, S. Kumar, R. Singh et al., Anion Recognition Through Amide-Based Dendritic Molecule: A Poly(Vinyl Chloride) Based Sensor for Nitrate Ion, Talanta, vol.85, pp.970-974, 2011.

D. Nieto, A. M. Gonzáles-vadillo, S. Bruña, C. J. Pastor, A. E. Kaifer et al.,

, Activated Coupling of Aminoethylferrocene with Benzonitrile. A Facile Access Route to a New Redox-Active Bis(ferrocenyl-amidine) Anion Sensor, Chem. Commun, vol.47, pp.10398-10400, 2011.

C. Schmuck and H. Y. Kuchelmeister, Guanidinium Based Anion Receptors in Mirsky, pp.273-317, 2011.

K. A. Schug and W. Lindner, Noncovalent Binding between Guanidinium and Anionic Groups: Focus on Biological-and Synthetic-Based Arginine/Guanidinium Interactions with Phosph[on]ate and Sulf[on]ate Residues, Chem. Rev, vol.105, pp.67-113, 2005.

M. D. Best, S. L. Tobey, and E. V. Anslyn, Abiotic Guanidinium Containing Receptors for Anionic Species, Coord. Chem. Rev, vol.240, pp.3-15, 2003.

L. S. Evans, P. A. Gale, M. E. Light, and R. Quesada, Anion Binding vs

, Colorimetric Pyrrolylamidothiourea Based Anion Sensors, Chem. Commun, pp.965-967, 2006.

F. Wu, M. Hu, Y. Wu, X. Tan, Y. Zhao et al., Fluoride-Selective Colorimetric Sensor Based on Thiourea Binding Site and Anthraquinone Reporter

A. Acta, , vol.65, pp.633-637, 2006.

D. Jimenez, R. Martinez-manez, F. Sancenon, and J. Soto, Selective Fluoride Sensing Using Colorimetric Reagents Containing Anthraquinone and Urea or Thiourea Binding Sites

, Tetrahedron Lett, vol.43, pp.2823-2825, 2002.

S. Nishizawa, R. Kato, T. Hayashita, and N. Teramae, Anion Sensing by a Thiourea Based Chromoionophore via Hydrogen Bonding, Anal. Sci, vol.14, pp.595-597, 1998.

D. Margeti? and T. Ishikawa, Superbases for Organic Synthesis: Guanidines, Amidines, Phosphazenes and Related Organocatalysts, pp.9-48, 2009.

N. F. Hall and M. R. Sprinkle, Relations between the Structure and Strength of Certain Organic Bases in Aqueous Solution, J. Am. Chem. Soc, vol.54, pp.3469-3485, 1932.

P. Blondeau, M. Segura, R. Pérez-fernández, and J. De-mendoza, Molecular Recognition of Oxoanions Based on Guanidinium Receptors, Chem. Soc. Rev, vol.36, pp.198-210, 2007.

R. J. Houk, S. L. Tobey, and E. V. Anslyn, Abiotic Guanidinium Receptors for Anion Molecular Recognition and Sensing, Top. Curr. Chem, vol.255, pp.199-229, 2005.

P. Bose, B. Nisar, and P. Ghosh, Functionalized Guanidinium Chloride Based Colourimetric Sensors for Fluoride and Acetate: Single Crystal X-ray Structural Evidence of -NH Deprotonation and Complexation, Org. Biomol. Chem, vol.9, pp.1972-1979, 2011.

F. S?czewski and ?. Balewski, Biological Activities of Guanidine Compounds, 2008.

, Update. Expert Opin. Ter. Pat, vol.23, pp.965-995, 2013.

J. P. Ferris, O. S. Zamek, A. M. Atbuch, and H. Freiman, Synthesis of Pyrimidines from Guanidine and Cyanoacetaldehyde, J. Mol. Evol, vol.3, pp.301-309, 1974.

M. P. Robertson, M. Levy, and S. L. Miller, Prebiotic Synthesis of Diaminopyrimidine and Thiocytosine, J. Mol. Evol, vol.43, pp.543-550, 1996.

M. Vazdar, F. Uhlig, and P. Jungwirth, Like-Charge Ion Pairing in Water: An Ab Initio Molecular Dynamics Study of Aqueous Guanidinium Cations, J. Phys. Chem. Lett, pp.3-2021, 2012.

A. D. Becke, Density-Functional Thermochemistry. III. The Role of Exact Exchange, J. Chem. Phys, p.5648, 1993.

C. Lee, W. Yang, and R. G. Parr, Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density, Phys. Rev. B, p.785, 1988.

E. Runge and E. K. Gross, Density-Functional Theory for Time-Dependent Systems, Phys. Rev. Lett, p.997, 1984.

A. D. Boese and J. M. Martin, Development of Density Functionals for Thermochemical Kinetics, J. Chem. Phys, p.3405, 2004.

C. Adamo and V. Barone, Toward Reliable Density Functional Methods without Adjustable Parameters: The PBE0 Model, J. Chem. Phys, p.6158, 1999.

Y. Zhao and D. G. Truhlar, The M06 Suite of Density Functionals for Main Group Thermochemistry, Thermochemical Kinetics, Noncovalent Interactions, Excited States, and Transition Elements: Two New Functionals and Systematic Testing of Four M06-Class Functionals and 12 Other Functionals, vol.120, pp.215-241, 2008.

J. D. Chai and M. Head-gordon, Long-Range Corrected Hybrid Density Functionals with Damped Atom-Atom Dispersion Corrections, Phys. Chem. Chem. Phys, vol.10, pp.6615-6620, 2008.

A. D. Becke, Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior, Phys. Rev. A, vol.38, pp.3098-3100, 1988.

H. Iikura, T. Tsuneda, T. ;. Yanai, and K. Hirao, A Long-Range Correction Scheme for Generalized-Gradient-Approximation Exchange Functionals, J. Chem. Phys, vol.115, pp.3540-3544, 2001.

J. P. Perdew, K. Burke, and M. Ernzerhof, Generalized Gradient Approximation Made Simple, Phys. Rev. Lett, vol.77, pp.3865-3868, 1996.

O. A. Vydrov, J. Heyd, A. V. Krukau, and G. E. Scuseria, Importance of Short-Range Versus Long-Range Hartree-Fock Exchange for the Performance of Hybrid Density Functionals, J. Chem. Phys, p.74106, 2006.

T. Yanai, D. P. Tew, and N. C. Handy, A New Hybrid Exchange-Correlation Functional Using the Coulomb-Attenuating Method (CAM-B3LYP), Chem. Phys. Lett, vol.393, pp.51-57, 2004.

D. Laurent, D. Jacquemin, . Td-dft, and . Benchmarks, A Review. Int. J. Quantum Chem, vol.113, pp.2019-2039, 2013.

C. R. Zhang, J. S. Sears, B. Yang, S. G. Aziz, V. Coropceanu et al., Theoretical Study of the Local and Charge-Transfer Excitations in Model Complexes of Pentacene-C60 Using Tuned Range-Separated Hybrid Functionals, J. Chem. Theory Comput, vol.10, pp.2379-2388, 2014.

K. Andersson, P. Malmqvist, B. O. Roos, A. J. Sadlej, and K. Wolinski, Second-Order Perturbation Theory with a CASSCF Reference Function, J. Phys. Chem, vol.94, pp.5483-5488, 1990.

K. Andersson, P. Malmqvist, and B. O. Roos, Second-Order Perturbation Theory with a

, Complete Active Space Self-Consistent Field Reference Function, J. Chem. Phys, p.1218, 1992.

J. Dunning and T. H. , Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron Through Neon and Hydrogen, J. Chem. Phys, p.1007, 1989.

N. Forsberg and P. Malmqvist, Multiconfiguration Perturbation Theory with Imaginary Level Shift, Chem. Phys. Lett, vol.274, pp.196-204, 1997.

G. Ghigo, B. O. Roos, and P. Malmqvist, A Modified Definition of the Zeroth-Order Hamiltonian in Multiconfigurational Perturbation Theory (CASPT2), Chem. Phys. Lett, vol.396, pp.142-149, 2004.

I. Antol, Z. Glasovac, R. Crespo-otero, and M. Barbatti, Guanidine and Guanidinium Cation in the Excited State -Theoretical Investigation, J. Chem. Phys, p.74307, 2014.

P. Malmqvist and B. O. Roos, The CASSCF State Interaction Method, Chem. Phys. Lett, vol.155, pp.189-194, 1989.

S. Miertu?, E. Scrocco, and J. Tomasi, Electrostatic Interaction of a Solute with a Continuum

, Direct Utilizaion of Ab Initio Molecular Potentials for the Prevision of Solvent Effects, Chem. Phys, vol.55, pp.117-129, 1981.

M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb et al.,

I. Gaussian, , 2009.

S. B. Boys and F. Bernardi, The Calculation of Small Molecular Interactions by the Differences of Separate Total Energies. Some Procedures with Reduced Errors, Mol. Phys, vol.19, pp.553-566, 1970.

J. Simons, P. Jørgensen, H. Taylor, and J. Ozment, Walking on Potential Energy Surfaces, J. Phys. Chem, vol.87, pp.2745-2753, 1983.

F. Aquilante, L. D. Vico, N. Ferre?, G. Ghigo, P. Malmqvist et al., The Next Generation, J. Comput. Chem, vol.7, pp.224-247, 2010.
URL : https://hal.archives-ouvertes.fr/hal-01460198

V. Veryazov, P. O. Widmark, L. Serrano-andre?s, R. Lindh, and B. Roos, 2MOLCAS as a Development Platform for Quantum Chemistry Software, Int. J. Quantum Chem, vol.100, pp.626-635, 2004.

G. Karlstro?m, R. Lindh, P. Malmqvist, B. O. Roos, U. Ryde et al., MOLCAS: a Program Package for Computational Chemistry, Comput. Mater. Sci, vol.28, pp.222-239, 2003.

A. Pedretti, L. Villa, and G. Vistoli, VEGA: a Versatile Program to Convert, Handle and Visualize Molecular Structure on Windows-based PCs, J. Mol. Graph, vol.21, pp.47-49, 2002.

G. Schaftenaar and J. H. Noordik, Molden: a Pre-and Post-Processing Program for Molecular and Electronic Structures, J. Comp. Aided Mol. Design, vol.14, pp.123-134, 2000.

, Phenylguanidine is commercially available in the form of the carbonate salt. Nevertheless, to develop a general method for the guanilation applicable to vide variety of aromatic amines

C. R. Rasmussen, F. J. Villani, L. E. Weaner, B. E. Reynolds, A. R. Hood et al., Improved Procedures for the Preparation of Cycloalkyl-, Arylalkyl-, and Arylthioureas, Synthesis, pp.456-459, 1988.

T. Shinada, T. Umezawa, T. Ando, H. Kozuma, and Y. Ohfune, A New Entry for the Synthesis of N-Acyl-N?-substituted Guanidines, Tetrahedron Lett, vol.47, pp.1945-1947, 2006.

J. Tomasi, B. Mennuci, and R. Cammi, Quantum Mechanical Continuum Solvation Models

, Chem. Rev, vol.105, pp.2999-3094, 2005.

M. Cossi and V. Barone, Time-Dependent Density Functional Theory for Molecules in Liquid Solutions, J. Chem. Phys, p.4708, 2001.

M. Barbatti, A. J. Aquino, and H. Lischka, The UV Absorption of Nucleobases: Semi-Classical Ab Initio Spectra Simulations, Phys. Chem. Chem. Phys, vol.12, pp.4959-4967, 2010.

E. D. Raczy?ska, M. K. Cyra?ski, M. Gutowski, J. Rak, J. Gal et al., Consequences of Proton Transfer in Guanidine, J. Phys. Org. Chem, vol.16, pp.91-106, 2003.

C. E. Housecroft and A. G. Sharpe, Inorganic Chemistry, p.171, 2005.

J. P. Guthrie, Hydrolysis of Esters of Oxy Acids: pKa Values for Strong Acids

, Free Energies of Hydrolysis of Esters of Oxy Acids

, Linear Relationship Between Free Energy of Hydrolysis and pKa Holding Over a Range of 20 pK Units, Can. J. Chem, vol.56, pp.2342-2354, 1978.

, CRC Handbook of Chemistry and Physics, 2004.

J. T. Muckerman, J. H. Skone, M. Ning, and Y. Wasada-tsutsui, Toward the Accurate Calculation of pKa Values in Water and Acetonitrile, Biochim. Biophys. Acta -Bioenerg, vol.1827, pp.882-891, 2013.

, Different basis set used for the partial optimization of each point along the scan causes a small bathochromic shift (0.2-0.4 eV) in the excitation energies. The shift is systematic and does not affect trends and results

U. Koch and P. L. Popelier, Characterization of C-H-O Hydrogen Bonds on the Basis of the Charge Density, J. Phys. Chem, vol.99, pp.9747-9754, 1995.

K. T. Leffek, P. Pruszynski, and K. Thanapaalasinngham, Basicity of Substituted 2-Phenyl-1,1,3,3-tetramethylguanidines and Other Bases in Acetonitrile Solvent, Can. J. Chem, vol.67, pp.590-595, 1989.