Chemistry Reference
In-Depth Information
31. Volkov A, Abramov Y, Coppens P, Gatti C (2000) On the origin of topological differences
between experimental and theoretical crystal charge densities. Acta Crystallogr A 56:332-339
32. Volkov A, Coppens P (2001) Critical examination of the radial functions in the Hansen-
Coppens multipole model through topological analysis of primary and refined theoretical
densities. Acta Crystallogr A 57:395-405
33. Koritsanszky T, Volkov A, Coppens P (2002) Aspherical-atom scattering factors from
molecular wave functions. 1. Transferability and conformation dependence of atomic elec-
tron densities of peptides within the multipole formalism. Acta Crystallogr A 58:464-472.
doi:
10.1107/s0108767302010991
34. Zuo JM, Kim M, O'Keeffe M, Spence JCH (1999) Direct observation of d-orbital holes and
Cu-Cu bonding in Cu
2
O. Nature 401(6748):49-52
35. Wang SG, Schwarz WHE (2000) Final comment on the discussions of “The case of cuprite”.
Angew Chem Int Ed 39(21):3794-3796
36. Schwarz WHE (2006) Measuring orbitals: provocation or reality? Angew Chem Int Ed 45
(10):1508-1517. doi:
10.1002/anie.200501333
37. Hibbs DE, Overgaard J, Platts JA, Waller MP, Hursthouse MB (2004) Experimental and
theoretical charge density studies of tetrafluorophthalonitrile and tetrafluoroisophthalonitrile.
J Phys Chem B 108(11):3663-3672. doi:
10.1021/Jp0377001
38. Flaig R, Koritsanszky T, Dittrich B, Wagner A, Luger P (2002) Intra- and intermolecular
topological properties of amino acids: a comparative study of experimental and theoretical
results. J Am Chem Soc 124(13):3407-3417. doi:
10.1021/Ja011492y
39. Overgaard J, Waller MP, Platts JA, Hibbs DE (2003) Influence of crystal effects on
molecular charge densities in a study of 9-ethynyl-9-fluorenol. J Phys Chem A 107
(50):11201-11208. doi:
10.1021/jp036269x
40. Arnold WD, Sanders LK, McMahon MT, Volkov RV, Wu G, Coppens P, Wilson SR,
Godbout N, Oldfield E (2000) Experimental, Hartree-Fock, and density functional theory
investigations of the charge density, dipole moment, electrostatic potential, and electric field
gradients in
L
-asparagine monohydrate. J Am Chem Soc 122(19):4708-4717
41. Wagner A, Flaig R, Zobel D, Dittrich B, Bombicz P, Strumpel M, Luger P, Koritsanszky T,
Krane HG (2002) Structure and charge density of a C-60-fullerene derivative based on a high
resolution synchrotron diffraction experiment at 100 K. J Phys Chem A 106(28):6581-6590.
doi:
10.1021/jp0145199
42. Tafipolsky M, Scherer W, Ofele K, Artus G, Pedersen B, Herrmann WA, McGrady GS (2002)
Electron delocalization in acyclic and N-heterocyclic carbenes and their complexes: a com-
bined experimental and theoretical charge-density study. J Am Chem Soc 124(20):5865-5880.
doi:
10.1021/Ja011761k
43. Ponec R, Gatti C (2009) Do the structural changes defined by the electron density topology
necessarily affect the picture of the bonding? Inorg Chem 48(23):11024-11031.
doi:10.1021/Ic901197b and references herein
44. Gatti C (2010) The source function descriptor as a tool to extract chemical information from
theoretical and experimental electron densities. Structure and bonding. Springer
45. Peres N, Boukhris A, Souhassou M, Gavoille G, Lecomte C (1999) Electron density in
ammonium dihydrogen phosphate: non-uniqueness of the multipolar model in simple inor-
ganic structures. Acta Crystallogr A 55:1038-1048
46. Gatti C (2005) Chemical bonding in crystals: new directions. Z Kristallogr 220
(5-6):399-457
47. Bertini L, Cargnoni F, Gatti C (2007) Chemical insight into electron density and wave
functions: software developments and applications to crystals, molecular complexes and
materials science. Theor Chem Acc 117(5-6):847-884. doi:
10.1007/s00214-006-0208-z
48. Podjarny A, Howard E, Mitschler A, Chevrier B, Lecomte C, Guillot B, Pichon-Pesme V,
Jelsch C (2002) X-ray crystallography at subatomic resolution. Europhys News 33
(4):113-117
49. Schmidt A, Lamzin VS (2002) Veni, vidi, vici - atomic resolution unravelling the mysteries
of protein function. Curr Opin Struct Biol 12(6):698-703
