THE ATOM AND THE MOLECULE., Journal of the American Chemical Society, vol.38, issue.4, pp.762-785, 1916. ,
DOI : 10.1021/ja02261a002
Atoms in Molecules ? A Quantum Theory, Phys. Rev. B, vol.1364, pp.864-871, 1964. ,
Atoms in molecules, 1996. ,
DOI : 10.1039/9781847553317-00143
Principles and Practice, J. Crystal Structure Analysis, 2007. ,
Optimization and evaluation of data quality for charge density studies, Journal of Applied Crystallography, vol.41, issue.2, pp.340-349, 2008. ,
DOI : 10.1107/S0021889808004482/do5038sup1.pdf
Story-lives of the Great Scientists [9] (a) Coppens P., Volkov A, Acta Crystallogr Acta Crystallogr, vol.60, issue.58, pp.357-364, 1918. ,
-orbital coordinate system in charge-density studies of low-symmetry transition-metal complexes, Acta Crystallographica Section A Foundations of Crystallography, vol.59, issue.2, pp.127-131, 2003. ,
DOI : 10.1107/S0108767302023127
CRYSTAL95 User's Manuel, 1996. ,
Projector augmented-wave method, Physical Review B, vol.44, issue.24, pp.17953-17958, 1994. ,
DOI : 10.1103/PhysRevB.44.13063
Periodic Projector Augmented Wave Density Functional Calculations on the Hexachlorobenzene Crystal and Comparison with the Experimental Multipolar Charge Density Model, The Journal of Physical Chemistry A, vol.115, issue.50, pp.14484-14494, 2011. ,
DOI : 10.1021/jp206623x
Comparative X-Ray and Neutron Diffraction Study of Bonding Effects in s-Triazine, Advances in molecular structure research, pp.1577-1579, 1967. ,
DOI : 10.1126/science.158.3808.1577
Testing aspherical atom refinements on small-molecule data sets, Acta Crystallographica Section A, vol.34, issue.6, pp.909-921, 1978. ,
DOI : 10.1107/S0567739478001886
The Phase Problem in the Analysis of X-ray Diffraction Data in Terms of Electron-Density Distributions, Acta Crystallographica Section A Foundations of Crystallography, vol.52, issue.2, pp.291-301, 1996. ,
DOI : 10.1107/S0108767395014942
Electron density in ammonium dihydrogen phosphate: non-uniqueness of the multipolar model in simple inorganic structures, Acta Crystallographica Section A Foundations of Crystallography, vol.55, issue.6, pp.1038-1048, 1999. ,
DOI : 10.1107/S010876739900464X/au0165sup1.hkl
-imidazole-5-carbonitrile: An Experimental and Theoretical Study of C???N??????C???N Interactions, The Journal of Physical Chemistry A, vol.115, issue.45, pp.12941-12952, 2011. ,
DOI : 10.1021/jp204067z
-Cystine, The Journal of Physical Chemistry A, vol.103, issue.31, pp.6240-6250, 1999. ,
DOI : 10.1021/jp990641k
Finding optimal radial-function parameters for S??atoms in the Hansen???Coppens multipole model through refinement of theoretical densities, Acta Crystallographica Section A Foundations of Crystallography, vol.62, issue.3, pp.224-227, 2006. ,
DOI : 10.1107/S0108767306003266
Electron density study of the one-dimensional organic metal bis(thiodimethylene)-tetrathiafulvalene tetracyanoquinodimethane, Physical Review B, vol.118, issue.5, pp.1820-1833, 1997. ,
DOI : 10.1021/ja953193c
Structure refinement: some background theory and practical strategies, Journal of Applied Crystallography, vol.41, issue.3, pp.491-522, 2008. ,
DOI : 10.1107/S0021889808007279
The Quantum theory of atoms in molecules, 2007. ,
DOI : 10.1002/9783527610709
Halogen Bonding: A Study based on the Electronic Charge Density, The Journal of Physical Chemistry A, vol.114, issue.1, pp.552-562, 2010. ,
DOI : 10.1021/jp907550k
Virial Field Relationship for Molecular Charge Distributions and the Spatial Partitioning of Molecular Properties, The Journal of Chemical Physics, vol.56, issue.7, pp.3320-3329, 1972. ,
DOI : 10.1063/1.1670293
The VSEPR Model of Molecular Geometry Molecular Geometry, Q. Rev. Chem. Soc, pp.339-380, 1957. ,
On the full topology of the Laplacian of the electron density, Coordination Chemistry Reviews, vol.197, issue.1, pp.169-189, 2000. ,
DOI : 10.1016/S0010-8545(99)00189-7
Chemical applications of atomic and molecular electrostatic potentials Molecular electrostatic potentials concepts and applications, Chem. Rev. Elsivier Science B. V. Int. J. Quantum Chem, vol.95, issue.88, pp.829-847, 1981. ,
Modelling electrostatic potential from experimentally determined charge densities. I. Spherical-atom approximation, Acta Crystallographica Section A Foundations of Crystallography, vol.49, issue.5, pp.781-789, 1993. ,
DOI : 10.1107/S0108767393003538
Topological Properties of the Electrostatic Potential in Weak and Moderate N??????H Hydrogen Bonds, The Journal of Physical Chemistry A, vol.111, issue.28, pp.6425-6433, 2007. ,
DOI : 10.1021/jp071924c
URL : https://hal.archives-ouvertes.fr/hal-00207073
Quantitative Analysis of the Electrostatic Potential in Rock-Salt Crystals Using Accurate Electron Diffraction Data, The Journal of Physical Chemistry B, vol.105, issue.21, pp.5068-5074, 2001. ,
DOI : 10.1021/jp0015729
Intermolecular interactions between medium-sized systems. Nonempirical and empirical calculations of interaction energies. Successes and failures, Chemical Reviews, vol.88, issue.6, pp.871-897, 1988. ,
DOI : 10.1021/cr00088a004
The theory of intermolecular forces, 1996. ,
DOI : 10.1093/acprof:oso/9780199672394.001.0001
A simple quantitative model of hydrogen bonding, The Journal of Chemical Physics, vol.73, issue.11, pp.6587-6601, 1986. ,
DOI : 10.1139/v85-253
Natural hybrid orbitals, Journal of the American Chemical Society, vol.102, issue.24, pp.7211-7218, 1980. ,
DOI : 10.1021/ja00544a007
[54] (a) Werner A. Über Haupt-und Nebenvalenzen und die Constitution der Ammoniumverbindungen . Liebig's Annalen der Chemie, pp.261-97, 1902. ,
Zur Theorie der Farblacke, II. Liebig's Annalen der Chemie The state of amines in aqueous solution Polarity and ionization from the standpoint of the Lewis theory of valence (f) Pauling L. The structure and entropy of ice and of other crystals with some randomness of atomic arrangement, Chemische Berichte J. Chem. Soc. J. Am. Chem. Soc. J. Am. Chem. Soc, vol.43, issue.57, pp.3049-3076, 1910. ,
Definition of the hydrogen bond (IUPAC Recommendations 2011), Pure and Applied Chemistry, vol.10, issue.8, pp.1637-1641, 2011. ,
DOI : 10.1351/PAC-REC-10-01-02
The origin of hydrogen bonding. An energy decomposition study, Journal of the American Chemical Society, vol.99, issue.5, pp.1316-1332, 1977. ,
DOI : 10.1021/ja00447a007
The Weak Hydrogen Bond in Structural Chemistry and Biology, 1999. ,
Ab initio calculations on the C-H??? O hydrogen-bonded systems CH4-H2O, CH3NH2-H2O and CH3NH3+-H2O, Journal of Molecular Structure: THEOCHEM, vol.341, issue.1-3, pp.63-73, 1995. ,
DOI : 10.1016/0166-1280(95)04208-N
Experimental electron density overlapping in hydrogen bonds: topology vs. energetics, Chemical Physics Letters, vol.300, issue.5-6, pp.745-748, 1999. ,
DOI : 10.1016/S0009-2614(98)01399-2
Universal Features of the Electron Density Distribution in Hydrogen-Bonding Regions: A Comprehensive Study Involving H?????????X (X=H, C, N, O, F, S, Cl, ??) Interactions, Chemistry - A European Journal, vol.103, issue.558, pp.2442-2452, 2010. ,
DOI : 10.1016/S0166-1280(99)00177-3
Halogen Bonding: Fundamentals and Applications, 2008. ,
The Structure of Crystalline Bromine, Journal of the American Chemical Society, vol.58, issue.12, pp.2459-2461, 1936. ,
DOI : 10.1021/ja01303a030
A Spectrophotometric Investigation of the Interaction of Iodine with Aromatic Hydrocarbons, Journal of the American Chemical Society, vol.71, issue.8, pp.2703-2707, 1949. ,
DOI : 10.1021/ja01176a030
The Interaction of Bromine with Benzene and Certain of its Derivatives, Journal of the American Chemical Society, vol.72, issue.10, pp.4677-4681, 1950. ,
DOI : 10.1021/ja01166a091
The Structure of Bromine 1,4-Dioxanate., Acta Chemica Scandinavica, vol.8, issue.16, pp.873-873, 1954. ,
DOI : 10.3891/acta.chem.scand.08-0873
Structural chemistry of donor-acceptor interactions, Chemical Reviews, vol.68, issue.5, pp.587-648, 1968. ,
DOI : 10.1021/cr60255a003
Bulletin de la Société Chimique de France, 1976. ,
Halogen Bonding: A Paradigm in Supramolecular Chemistry, Chemistry - A European Journal, vol.7, issue.12, pp.2511-2519, 2001. ,
DOI : 10.1002/1521-3765(20010618)7:12<2511::AID-CHEM25110>3.0.CO;2-T
Crystal Engineering: The Design of Organic Solids, Acta Crystallogr, vol.80, issue.16, pp.354-363, 1963. ,
Definition of the halogen bond. Recommendation submitted by the IUPAC task groupP, pp.485-8700 ,
The Nature of Halogen?????????Halogen Interactions: A Model Derived from Experimental Charge-Density Analysis, Angewandte Chemie International Edition, vol.1, issue.21, pp.3838-3841, 2009. ,
DOI : 10.1016/B978-0-08-017543-0.50006-7
Evidence for the ???Amphoteric??? Nature of Fluorine in Halogen Bonds: An Instance of Cl??????F Contact, Crystal Growth & Design, vol.12, issue.4, pp.1713-1716, 2012. ,
DOI : 10.1021/cg3002477
Investigations into the Nature of Halogen Bonding Including Symmetry Adapted Perturbation Theory Analyses, Journal of Chemical Theory and Computation, vol.4, issue.2, pp.232-242, 2008. ,
DOI : 10.1021/ct700216w
Halogen bonding: A lump???hole interaction, Chemical Physics Letters, vol.492, issue.1-3, pp.9-13, 2010. ,
DOI : 10.1016/j.cplett.2010.04.021
Nature of Cl??????Cl Intermolecular Interactions via Experimental and Theoretical Charge Density Analysis: Correlation of Polar Flattening Effects with Geometry, The Journal of Physical Chemistry A, vol.114, issue.51, pp.13434-13441, 2010. ,
DOI : 10.1021/jp1100413
Transferability of nonbonded Cl...Cl potential energy function to crystalline chlorine, Acta Crystallographica Section A Foundations of Crystallography, vol.41, issue.3, pp.296-301, 1985. ,
DOI : 10.1107/S0108767385000630
Charge Density Analysis of Heterohalogen (Cl??????F) and Homohalogen (F??????F) Intermolecular Interactions in Molecular Crystals: Importance of the Extent of Polarizability, Crystal Growth & Design, vol.11, issue.4, pp.1338-1346, 2011. ,
DOI : 10.1021/cg1015862
(c) Forni A, Chem. Eur. J. Acta Crystallogr J. Phys. Chem. A, vol.9, issue.113, pp.1631-1638, 2003. ,
Halogen Bonding in 2,5-Dichloro-1,4-benzoquinone: Insights from Experimental and Theoretical Charge Density Analysis, Crystal Growth & Design, vol.11, issue.5, pp.1855-1862, 2011. ,
DOI : 10.1021/cg2000415
Unexpected ???amphoteric??? character of the halogen bond: the charge density study of the co-crystal of N-methylpyrazine iodide with I2, Chemical Communications, vol.111, issue.29, pp.5325-5327, 2010. ,
DOI : 10.1002/anie.200906488
Potential energy interactions in solid dichlorine, Proc. R. Soc. London, pp.2790-2791, 1979. ,
DOI : 10.1021/ic50200a031
Halogen as halogen-bonding donor and hydrogen-bonding acceptor simultaneously in ring-shaped H3N??X(Y)??HF (X = Cl, Br and Y = F, Cl, Br) Complexes, Physical Chemistry Chemical Physics, vol.16, issue.16, pp.7408-7418, 2011. ,
DOI : 10.1007/s00894-009-0558-2
The Nature of Halogen?????????Halogen Synthons: Crystallographic and Theoretical Studies, Chemistry - A European Journal, vol.127, issue.35, pp.8952-8960, 2006. ,
DOI : 10.1021/jp030880e
A Handbook of chalcogen chemistry New perspectives of Sulfer, Selenium, and Tellurium. The royal society of chemistry Wileys-VCH, 2007. ,
Remarks on giant conductivity in TTF-TCNQ, Solid State Communications, vol.13, issue.5, pp.595-598, 1973. ,
DOI : 10.1016/S0038-1098(73)80020-1
Directional preferences of nonbonded atomic contacts with divalent sulfur. 1. Electrophiles and nucleophiles, Journal of the American Chemical Society, vol.99, issue.14, pp.4860-4862, 1977. ,
DOI : 10.1021/ja00456a072
C???H???S and S???S: Two major forces in organic conductors, Advanced Materials, vol.27, issue.2, pp.233-237, 1995. ,
DOI : 10.1007/978-3-642-75424-1
A World Beyond Hydrogen Bonds????Chalcogen???Chalcogen Interactions Yielding Tubular Structures, Chemistry - A European Journal, vol.9, issue.12, pp.2676-2683, 2003. ,
DOI : 10.1002/chem.200204684
Fabrication of well-defined crystalline azacalixarene nanosheets assisted by Se???N non-covalent interactions, Chemical Communications, vol.128, issue.130, pp.7495-7497, 2012. ,
DOI : 10.1016/j.cis.2006.11.022
Selenium-77 NMR and crystallographic studies of selenazofurin and its 5-amino derivative, Journal of the American Chemical Society, vol.112, issue.23, pp.8265-8268, 1990. ,
DOI : 10.1021/ja00179a007
Quantitative Evaluation of Weak Nonbonded Se??????F Interactions and Their Remarkable Nature as Orbital Interactions, Journal of the American Chemical Society, vol.124, issue.9, pp.1902-1909, 2002. ,
DOI : 10.1021/ja016348r
The Nature of the Supramolecular Association of 1,2,5-Chalcogenadiazoles, Journal of the American Chemical Society, vol.127, issue.9, pp.3184-3190, 2005. ,
DOI : 10.1021/ja044005y
Interaction of 1,2,5-Chalcogenadiazole Derivatives with Thiophenolate: Hypercoordination with Formation of Interchalcogen Bond versus Reduction to Radical Anion, The Journal of Physical Chemistry A, vol.115, issue.18, pp.4851-4860, 2011. ,
DOI : 10.1021/jp2019523
N NMR Spectroscopy, Journal of the American Chemical Society, vol.118, issue.34, pp.8077-8084, 1996. ,
DOI : 10.1021/ja953358h
Competition of chalcogen bond, halogen bond, and hydrogen bond in SCSHOX and SeCSeHOX (X=Cl and Br) complexes, Computational and Theoretical Chemistry, vol.980, pp.56-61, 2012. ,
DOI : 10.1016/j.comptc.2011.11.019
Prediction and characterization of a chalcogen???hydride interaction with metal hybrids as an electron donor in F2CS???HM and F2CSe???HM (M = Li, Na, BeH, MgH, MgCH3) complexes, Physical Chemistry Chemical Physics, vol.952, issue.9, pp.3025-3030, 2012. ,
DOI : 10.1016/j.theochem.2010.04.027
Topological analysis of charge density in heptasulfur imide (S7NH) from isolated molecule to solid, Journal of Physics and Chemistry of Solids, vol.65, issue.12, pp.1957-1966, 2004. ,
DOI : 10.1016/j.jpcs.2004.08.007
O NMR Spectroscopy and NBO and AIM Analyses, Journal of the American Chemical Society, vol.126, issue.16, pp.5309-5317, 2004. ,
DOI : 10.1021/ja049690n
Experimental and Theoretical Studies on the Nature of Weak Nonbonded Interactions between Divalent Selenium and Halogen Atoms, The Journal of Organic Chemistry, vol.70, issue.1, pp.321-327, 2005. ,
DOI : 10.1021/jo048436a
Weak Nonbonded S??????X (X = O, N, and S) Interactions in Proteins. Statistical and Theoretical Studies., Bulletin of the Chemical Society of Japan, vol.75, issue.7, pp.1611-1625, 2002. ,
DOI : 10.1246/bcsj.75.1611
Hal???Hal interactions in a series of three isostructural salts of halogenated tetrathiafulvalenes. Contribution of the halogen atoms to the HOMO???HOMO overlap interactions, Journal of Materials Chemistry, vol.11, issue.6, pp.1570-1575, 2001. ,
DOI : 10.1039/b100103p
Data Reduction and Error Analysis for Accurate Single Crystal Diffraction Intensities, Crystallography Reviews, vol.35, issue.1, pp.3-58, 1987. ,
DOI : 10.1139/p66-090
suite for small-molecule single-crystal crystallography, Journal of Applied Crystallography, vol.32, issue.4, pp.837-838, 1999. ,
DOI : 10.1107/S0021889899006020
: visualization and analysis of crystal structures, Journal of Applied Crystallography, vol.39, issue.3, pp.453-457, 2006. ,
DOI : 10.1107/S002188980600731X
Optimal local axes and symmetry assignment for charge-density refinement, Journal of Applied Crystallography, vol.41, issue.6, pp.1140-1149, 2008. ,
DOI : 10.1107/S0021889808033384
URL : https://hal.archives-ouvertes.fr/hal-01713022
Coherent X???Ray Scattering for the Hydrogen Atom in the Hydrogen Molecule, The Journal of Chemical Physics, vol.42, issue.9, pp.3175-3187, 1965. ,
DOI : 10.1002/sapm194726179
In Modern Charge Density Analysis, pp.387-434 ,
The crystal structure of hexabromobenzene: constrained refinement of neutron powder diffraction data, Acta Crystallographica Section A, vol.35, issue.1, pp.233-235, 1979. ,
DOI : 10.1107/S0567739479000395
: the crystal and molecular structure from least-squares refinement with new X-ray data, Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, vol.30, issue.3, pp.801-804, 1974. ,
DOI : 10.1107/S0567740874003748
van der Waals Volumes and Radii, The Journal of Physical Chemistry, vol.68, issue.3, pp.441-451, 1964. ,
DOI : 10.1021/j100785a001
Isostructurality, Polymorphism and Mechanical Properties of Some Hexahalogenated Benzenes: The Nature of Halogen?????????Halogen Interactions, Chemistry - A European Journal, vol.49, issue.8, pp.2222-2234, 2006. ,
DOI : 10.1002/chem.200500983
Crystal Structures, Phase Transitions, and Hydrogen Bondings in Pentabromophenol, Pentachlorophenol, and Their Mixed Crystals, Physica Status Solidi (a), vol.35, issue.1, pp.99-109, 1995. ,
DOI : 10.1107/S0567739479000395
On the accurate estimation of intermolecular interactions and charge transfer: the case of TTF-CA, Faraday Discuss., vol.1, pp.217-235, 2007. ,
DOI : 10.1021/cg015522k
URL : https://hal.archives-ouvertes.fr/hal-00517089
The structural characterisation of telluraphthalic anhydride, selenaphthalic anhydride and of 2-selenaphthalide, Journal of Organometallic Chemistry, vol.577, issue.1, pp.15-18, 1999. ,
DOI : 10.1016/S0022-328X(98)01019-5
A quantum theory of molecular structure and its applications, Chemical Reviews, vol.91, issue.5, pp.893-928, 1991. ,
DOI : 10.1021/cr00005a013
Triangular Halogen???Halogen???Halogen Interactions as a Cohesive Force in the Structures of Trihalomesitylenes, Crystal Growth & Design, vol.2, issue.4, pp.299-302, 2002. ,
DOI : 10.1021/cg025517w
Halogen Trimer-Mediated Hexagonal Host Framework of 2,4,6-Tris(4-halophenoxy)-1,3,5-triazine. Supramolecular Isomerism from Hexagonal Channel (X = Cl, Br) to Cage Structure (X = I), Crystal Growth & Design, vol.5, issue.3, pp.887-899, 2005. ,
DOI : 10.1021/cg049691r
CX??????Y??????HMgH Trimers (X = Cl, Br; Y = HCN, and HNC), The Journal of Physical Chemistry A, vol.114, issue.45, pp.12106-12111, 2010. ,
DOI : 10.1021/jp1075687
A computational study on the nature of the halogen bond between sulfides and dihalogen molecules, Structural Chemistry, vol.11, issue.3, pp.567-576, 2011. ,
DOI : 10.1002/chem.200400504
A Bond Path:?? A Universal Indicator of Bonded Interactions, The Journal of Physical Chemistry A, vol.102, issue.37, pp.7314-7323, 1998. ,
DOI : 10.1021/jp981794v
Structural Competition between Hydrogen Bonds and Halogen Bonds, Journal of the American Chemical Society, vol.129, issue.45, pp.13772-13773, 2007. ,
DOI : 10.1021/ja073201c
Competition between hydrogen bond and halogen bond in complexes of formaldehyde with hypohalous acids, Physical Chemistry Chemical Physics, vol.41, issue.25, pp.6837-6843, 2010. ,
DOI : 10.1021/j100024a016
CS???HOX (X = F, Cl, and Br) complexes, Phys. Chem. Chem. Phys., vol.132, issue.6, pp.2266-2271, 2011. ,
DOI : 10.1021/ja9086352
Competition and cooperativity between hydrogen bond and ??-hole bond in SCS???(HF)n (n=1 and 2) systems, Journal of Molecular Structure: THEOCHEM, vol.952, issue.1-3, pp.90-95, 2010. ,
DOI : 10.1016/j.theochem.2010.04.027
Calculation of Intermolecular Interaction Energies by Direct Numerical Integration over Electron Densities. 2. An Improved Polarization Model and the Evaluation of Dispersion and Repulsion Energies, The Journal of Physical Chemistry B, vol.107, issue.10, pp.2344-2353, 2003. ,
DOI : 10.1021/jp022288f
Conformational disorder in 4-(5,5???-dibromo-2???-chloro-4,4???-bipyridyl-2-yl)benzaldehyde: role of ??????? and halogen interactions, Acta Crystallographica Section C Crystal Structure Communications, vol.65, issue.7, pp.381-384, 2010. ,
DOI : 10.1107/S0108270110024261/ku3026Isup2.hkl
Coming to Grips with N???H??????N Bonds. 1. Distance Relationships and Electron Density at the Bond Critical Point, The Journal of Physical Chemistry A, vol.105, issue.26, pp.6552-6566, 2001. ,
DOI : 10.1021/jp0106348
Continua of Interactions between Pairs of Atoms in Molecular Crystals, Chemistry - A European Journal, vol.400, issue.7, pp.1941-1949, 2006. ,
DOI : 10.1021/jp981794v
QTAIM Study of Strong H-Bonds with the O???H??????A Fragment (A = O, N) in Three-Dimensional Periodical Crystals, The Journal of Physical Chemistry A, vol.111, issue.6, pp.1155-1162, 2007. ,
DOI : 10.1021/jp067057d
Universal Features of the Topological Bond Properties of the Electron Density, The Journal of Physical Chemistry A, vol.108, issue.14, pp.2794-2801, 2004. ,
DOI : 10.1021/jp037627z
Role of Directed van der Waals Bonded Interactions in the Determination of the Structures of Molecular Arsenate Solids, The Journal of Physical Chemistry A, vol.113, issue.4, pp.736-749, 2009. ,
DOI : 10.1021/jp807666b