Advanced search
Publication Cover
Crystallography Reviews Volume 2, 1991 - Issue 4
Submit an article Journal homepage
171
Views
32
CrossRef citations to date
0
Altmetric
Original Articles

Electron Density Distributions in Molecules

F. L. Hirshfeld Department of Structural Chemistry, Weizmann Institute of Science, Rehovot, 76100, Israel
Pages 169-200 | Received 01 Jan 1989, Published online: 23 Sep 2006

References

  • Almlöf , J. , Kwick , A. and Thomas , J. O. 1973 . J. Chem. Phys. , 59 : 3901 – 3906 .
  • Almlöf , J. and Mårtensson , O. 1971 . Acta Chem. Scand. , 25 : 1413 – 1417 .
  • Bader , R. F. W. 1964 . J. Am. Chem. Soc. , 86 : 5070 – 5075 .
  • Bader , R. F. W. 1970 . An Introduction to the Electronic Structure of Atoms and Molecules , 118ff Toronto and Vancouver : Clark, Irwin, and Co. .
  • Bader , R. F. W. , Gillespie , R. J. and MacDougall , P. J. 1988 . J. Am. Chem. Soc. , 110 : 7329 – 7336 .
  • Bader , R. F. W. , Henneker , W. H. and Cade , P. E. 1967 . J. Chem. Phys. , 46 : 3341 – 3363 .
  • Bader , R. F. W. and MacDougall , P. J. 1985 . J. Am. Chem. Soc. , 107 : 6788 – 6795 .
  • Bader , R. F. W. , MacDougall , P. J. and Lau , C. D. H. 1984 . J. Am. Chem. Soc. , 106 : 1594 – 1605 .
  • Baert , F. , Guelzim , A. , Poblet , J. M. , Wiest , R. , Demuynck , J. and Benard , M. 1986 . Inorg. Chem. , 25 : 1830 – 1841 .
  • Becker , P. 1980 . “ Analysis and partitioning of electronic densities ” . In Electron and Magnetization Densities in Molecules and Crystals , Edited by: Becker , P. 375 – 404 . New York and London : Plenum .
  • Berkovitch-Yellin , Z. and Leiserowitz , L. 1977 . J. Am. Chem. Soc. , 99 : 6106 – 6107 .
  • Berkovitch-Yellin , Z. and Leiserowitz , L. 1980 . J. Am. Chem. Soc. , 102 : 7677 – 7690 .
  • Berkovitch-Yellin , Z. and Leiserowitz , L. 1982 . J. Am. Chem. Soc. , 104 : 4052 – 4064 .
  • Berlin , T. 1951 . J. Chem. Phys. , 19 : 208 – 213 .
  • Bijvoet , J. M. and Lonsdale , K. 1953 . Phil. Mag. (Ser. 7) , 44 : 204 – 207 .
  • Bingel , W. A. 1963 . Z. Naturforsch. , 18a : 1249 – 1253 .
  • Blessing , R. H. 1987 . Cryst. Rev. , 1 : 3 – 58 .
  • Böbel , G. , Cortona , P. , Sommers , C. and Fumi , F. G. 1985 . Acta Cryst. , A41 : 175 – 177 .
  • Born , M. and Oppenheimer , R. 1927 . Ann. Phys. , 84 : 457 – 484 .
  • Buckingham , A. D. 1959 . Quart. Rev. Chem. Soc. , 13 : 183 – 214 .
  • Burns , J. H. and Gordon , E. K. 1966 . Acta Cryst. , 20 : 135 – 138 .
  • Chandler , G. S. and Spackman , M. A. 1982 . Acta Cryst. , A38 : 225 – 239 .
  • Cochran , W. and Pawley , G. S. 1964 . Proc. Roy. Soc. , A280 : 1 – 22 .
  • Collins , D. M. , Mahar , M. C. and Whitehurst , F. W. 1983 . Acta Cryst. , B39 : 303 – 306 .
  • Coppens , P. 1967 . Science , 158 : 1577 – 1579 .
  • Coppens , P. 1974 . Acta Cryst. , B30 : 255 – 261 .
  • Coppens , P. 1982 . “ Concepts of charge-density analysis: the experimental approach ” . In Electron Distributions and the Chemical Bond , Edited by: Coppens , P. and Hall , M. B. 61 – 92 . New York : Plenum .
  • Coppens , P. , Boehme , R. , Price , P. F. and Stevens , E. D. 1981 . Acta Cryst. , A37 : 857 – 863 .
  • Coppens , P. , Dam , J. , Harkema , S. , Feil , D. , Feld , R. , Lehmann , M. S. , Goddard , R. , Krüger , C. , Hellner , E. , Johansen , H. , Larsen , F. K. , Koetzle , T. F. , McMullan , R. K. , Maslen , E. N. and Stevens , E. D. 1984 . Acta Cryst. , A40 : 184 – 195 .
  • Coppens , P. and Lehmann , M. S. 1976 . Acta Cryst. , B32 : 1777 – 1784 .
  • Coppens , P. , Moss , G. and Hansen , N. K. 1980 . “ Derivation of molecular properties by charge density integration ” . In Computing in Crystallography , Edited by: Diamond , R. , Ramaseshan , S. and Venkatesan , K. 16.01 – 16.18 . Bangalore : Indian Academy of Sciences .
  • Coppens , P. and Stevens , C. D. 1977 . Adv. Quantum Chemistry , 10 : 1 – 35 .
  • Coppens , P. , Willoughby , T. V. and Csonka , C. N. 1971 . Acta Cryst. , A27 : 248 – 256 .
  • Coulson , C. A. 1952 . Valence , 144ff Oxford : Clarendon Press .
  • Coulson , C. A. and Thomas , M. W. 1971 . Acta Cryst. , B27 : 1354 – 1359 .
  • Cremer , D. and Kraka , E. 1984 . Angew. Chemie (Eng. ed.) , 23 : 627 – 628 .
  • Cremer , D. and Kraka , E. 1985 . J. Am. Chem. Soc. , 107 : 3800 – 3810 .
  • Cromer , D. T. and Mann , J. B. 1968 . Acta Cryst. , A24 : 321 – 324 .
  • Dawson , B. 1964 . Acta Cryst. , 17 : 990 – 996 .
  • Duckworth , J. A. K. , Willis , B. T. M. and Pawley , G. S. 1969 . Acta Cryst. , A25 : 482 – 484 .
  • Dunitz , J. D. , Schweizer , W. B. and Seiler , P. 1983 . Helv. Chim. Acta , 66 : 123 – 133 .
  • Dunitz , J. D. and Seiler , P. 1983 . J. Am. Chem. Soc. , 105 : 7056 – 7058 .
  • Eisenstein , M. 1979 . Acta Cryst. , B35 : 2614 – 2625 .
  • Eisenstein , M. 1988 . Int. J. Quantum Chem. , 33 : 127 – 158 .
  • Eisenstein , M. and Hirshfeld , F. L. 1983 . Acta Cryst. , B35 : 2614 – 2625 .
  • Ermer , O. and Dunitz , J. D. 1970 . Acta Cryst. , A26 : 163
  • Feil , D. 1977 . Israel J. Chem. , 16 : 149 – 153 .
  • Feil , D. and Moss , G. 1983 . Acta Cryst. , A39 : 14 – 21 .
  • Feinberg , M. J. and Ruedenberg , K. 1971 . J. Chem. Phys. , 54 : 1495 – 1511 .
  • Fernandez Rico , J. , Alvarez-Collado , J. R. and Paniagua , M. 1985 . Mol. Phys. , 56 : 1145 – 1155 .
  • Feynman , R. P. 1939 . Phys. Rev. , 56 : 340 – 343 .
  • Goldblum , A. , Perahia , D. and Pullman , A. 1979 . Int. J. Quantum Chem. , 15 : 121 – 129 .
  • Gramaccioli , C. M. and Filippini , G. 1983 . Acta Cryst. , A39 : 784 – 791 .
  • Grier , D. L. and Streitwieser , A. 1982 . J. Am. Chem. Soc. , 104 : 3556 – 3564 .
  • Hall , M. B. 1986 . Chem. Scripta , 26 : 389 – 394 .
  • Hansen , N. K. and Coppens , P. 1978 . Acta Cryst. , A34 : 909 – 921 .
  • Hayes , D. M. and Kollman , P. A. 1976 . J. Am. Chem. Soc. , 98 : 3335 – 3345 .
  • Heijser , W. , Baerends , E. J. and Ros , P. 1980 . J. Mol. Struct. , 63 : 109 – 120 .
  • Hellmann , H. 1937 . Einführung in die Quantenchemie , 285ff Leipzig and Vienna : Franz Deuticke .
  • Hermansson , K. 1983 . Chem. Phys. Lett. , 99 : 295 – 300 .
  • Hermansson , K. 1985 . Acta Cryst. , B41 : 161 – 169 .
  • Hermansson , K. and Lunell , S. 1981 . Chem. Phys. Lett. , 80 : 64 – 68 .
  • Hermansson , K. and Lunell , S. 1982 . Acta Cryst. , B38 : 2563 – 2569 .
  • Hirshfeld , F. L. 1971 . Acta Cryst. , B27 : 769 – 781 .
  • Hirshfeld , F. L. 1977a . Israel J. Chem. , 16 : 226 – 229 .
  • Hirshfeld , F. L. 1977b . Theor. Chim. Acta , 44 : 129 – 138 .
  • Hirshfeld , F. L. 1984a . Acta Cryst. , B40 : 484 – 492 .
  • Hirshfeld , F. L. 1984b . Acta Cryst. , B40 : 613 – 615 .
  • Hirshfeld , F. L. and Hope , H. 1980 . Acta Cryst. , B36 : 406 – 415 .
  • Hirshfeld , F. L. and Mirsky , K. 1979 . Acta Cryst. , A35 : 366 – 370 .
  • Hirshfeld , F. L. and Rzotkiewicz , S. 1974 . Mol. Phys. , 27 : 1319 – 1343 .
  • Hohenberg , P. and Kohn , W. 1964 . Phys. Rev. , B136 : 864 – 871 .
  • Ibers , J. A. 1962 . International Tables for X-ray Crystallography , vol. III , 201 – 209 . Birmingham : Kynoch Press .
  • Irngartinger , H. 1982 . “ Electron density distributions in the bonds of cumulenes and small ring compounds ” . In Electron Distributions and the Chemical Bond , Edited by: Coppens , P. and Hall , M. B. 361 – 379 . New York : Plenum .
  • Ito , T. and Shibuya , I. 1977 . Acta Cryst. , A33 : 71 – 74 .
  • James , R. W. 1948 . “ The Crystalline State ” . In The Optical Principles of the Diffraction of X-rays , vol. II , 304 London : Bell .
  • Jeffrey , G. A. and Cruickshank , D. W. J. 1953 . Quart. Rev. Chem. Soc. , 7 : 335 – 376 .
  • Killean , R. C. G. , Lawrence , J. L. and Sharma , V. C. 1972 . Acta Cryst. , A28 : 405 – 407 .
  • Kitaigorodskii , A. I. 1973 . Molecular Crystals and Molecules , New York : Academic Press .
  • Kollman , P. A. and Allen , L. C. 1970 . J. Chem. Phys. , 52 : 5085 – 5094 .
  • Krijn , M. P. C. M. and Feil , D. 1988 . J. Chem. Phys. , 89 : 4199 – 4208 .
  • Kunze , K. L. and Hall , M. B. 1986 . J. Am. Chem. Soc. , 108 : 5122 – 5127 .
  • Kunze , K. L. and Hall , M. B. 1987 . J. Am. Chem. Soc. , 109 : 7617 – 7623 .
  • Bøuonio , K. and Salmo , P. 1971 . Ann. Acad. Sci. Fenn., Ser. A6 , : 2 – 25 .
  • Lavery , R. , Etchebest , C. and Pullman , A. 1982 . Chem. Phys. Lett. , 85 : 266 – 270 .
  • Lifson , S. , Hagler , A. T. and Dauber , P. 1979 . J. Am. Chem. Soc. , 101 : 5111 – 5121 .
  • Low , A. A. and Hall , M. B. 1989 . “ Electron deformation densities and chemical bonding in transition metal complexes ” . In Theoretical Models of Chemical Bonding , Edited by: Maksić , Z. B. Springer . Part 2
  • Lunell , S. 1984 . J. Chem. Phys. , 80 : 6185 – 6193 .
  • Marsh , R. E. 1986 . Acta Cryst. , B42 : 193 – 198 .
  • Maslen , E. N. 1968 . Acta Cryst. , B24 : 1165 – 1170 .
  • Mensching , L. , Von Niessen , W. , Valtazanos , P. , Ruedenberg , K. and Schwarz , W. H. E. 1989 . J. Am. Chem. Soc. , 111 : 6933 – 6941 .
  • Mirsky , K. 1976 . Acta Cryst. , A32 : 199 – 207 .
  • Moeckli , P. , Schwarzenbach , D. , Bürgi , H. B. , Hauser , J. and Delley , B. 1988 . Acta Cryst. , B44 : 636 – 645 .
  • Morokuma , K. 1971 . J. Chem. Phys. , 55 : 1236 – 1244 .
  • Moss , G. 1982 . “ Pseudomolecular electrostatic properties from X-ray diffraction data ” . In Electron Distributions and the Chemical Bond , Edited by: Coppens , P. and Hall , M. B. 383 – 411 . New York : Plenum .
  • Moss , G. and Feil , D. 1981 . Acta Cryst. , A37 : 414 – 421 .
  • Mullen , D. and Hellner , E. 1977 . Acta Cryst. , B33 : 3816 – 3822 .
  • O'Connell , A. M. , Rae , A. I. M. and Maslen , E. N. 1966 . Acta Cryst. , 21 : 208 – 219 .
  • Okaya , Y. and Pepinsky , R. 1956 . Phys. Rev. , 103 : 1645 – 1647 .
  • Olovsson , I. 1980 . “ Effects of crystal forces and hydrogen bonding on charge density ” . In Electron and Magnetization Densities in Molecules and Crystals , Edited by: Becker , P. 831 – 894 . New York and London : Plenum .
  • Ottersen , T. , Almlöf , J. and Hope , H. 1980 . Acta Cryst. , B36 : 1147 – 1154 .
  • Peerdeman , A. F. and Bijvoet , J. M. 1956 . Proc. Koninkl. Akad. Wetenschappen , B59 : 312 – 313 .
  • Pullman , A. and Perahia , D. 1978 . Theor. Chim. Acta , 48 : 29 – 36 .
  • Rees , B. and Mitschler , A. 1976 . J. Am. Chem. Soc. , 98 : 7918 – 7924 .
  • Rein , R. 1973 . Adv. Quantum Chemistry , 1 : 335 – 396 .
  • Rozendaal , A. and Baerends , E. J. 1986 . Acta Cryst. , B42 : 354 – 358 .
  • Rozendaal , A. and Ros , P. 1982 . Acta Cryst. , A38 : 372 – 377 .
  • Ruysink , A. F. J. and Vos , A. 1974a . Acta Cryst. , A30 : 497 – 502 .
  • Ruysink , A. F. J. and Vos , A. 1974b . Acta Cryst. , A30 : 503 – 506 .
  • Savariault , J. M. and Lehmann , M. S. 1980 . J. Am. Chem. Soc. , 102 : 1298 – 1303 .
  • Scheringer , C. 1978 . Acta Cryst. , A34 : 905 – 908 .
  • Scheringer , C. 1979 . Acta Cryst. , A35 : 838 – 844 .
  • Schmidt , M. C. , Colella , R. and Yoder-Short , D. R. 1985 . Acta Cryst. , A41 : 171 – 175 .
  • Schwarz , W. H. E. , Mensching , L. , Valtazanos , P. and Von Niessen , W. 1986 . Int. J. Quantum Chem. , 30 : 439 – 444 .
  • Schwarz , W. H. E. , Valtazanos , P. and Ruedenberg , K. 1985 . Theor. Chim. Acta , 68 : 471 – 506 .
  • Schwarzenbach , D. and Lewis , J. 1982 . “ Refinement of charge-density models using constraints for electric field gradients at nuclear positions ” . In Electron Distributions and the Chemical Bond , Edited by: Coppens , P. and Hall , M. B. 413 – 430 . New York : Plenum .
  • Schwarzenbach , D. and Thong , Ngo . 1979 . Acta Cryst. , A35 : 652 – 658 .
  • Scrocco , E. and Tomasi , J. 1978 . Adv. Quantum Chemistry , 11 : 115 – 193 .
  • Seiler , P. 1991 . “ Measurement of accurate Bragg intensities ” . In Accurate Molecular Structures , Edited by: Domenicano , A. and Hargittai , I. Oxford University Press . Chapter 7
  • Seiler , P. and Dunitz , J. D. 1986 . Helv. Chim. Acta , 69 : 1107 – 1112 .
  • Helv. Chim. Acta , 1787 Corrigendum
  • Seiler , P. , Schweizer , W. B. and Dunitz , J. D. 1984 . Acta Cryst. , B40 : 319 – 327 .
  • Slater , J. 1951 . Quantum Theory of Matter , 203 New York, Toronto, and London : McGraw-Hill .
  • Smith , V. H. and Absar , I. 1977 . Israel J. Chem. , 16 : 87 – 102 .
  • Sokalski , W. A. , Lowrey , A. H. , Roszak , S. , Lewchenko , V. , Blaisdell , J. , Hariharan , P. C. and Kaufman , J. J. 1986 . J. Comp. Chem. , 7 : 693 – 700 .
  • Spackman , M. A. 1986a . J. Chem. Phys. , 85 : 6579 – 6586 .
  • Spackman , M. A. 1986b . J. Chem. Phys. , 85 : 6587 – 6601 .
  • Spackman , M. A. and Maslen , E. N. 1985 . Acta Cryst. , A41 : 347 – 353 .
  • Spackman , M. A. and Maslen , E. N. 1986 . J. Phys. Chem. , 90 : 2020 – 2027 .
  • Spackman , M. A. , Weber , H. P. and Craven , B. M. 1988 . J. Am. Chem. Soc. , 110 : 775 – 782 .
  • Stenkamp , R. E. and Jensen , L. H. 1984 . Acta Cryst. , A40 : 251 – 254 .
  • Stephens , M. E. and Becker , P. J. 1983 . Molec. Phys. , 49 : 65 – 89 .
  • Stevens , E. D. 1978 . Acta Cryst. , B34 : 544 – 551 .
  • Stevens , E. D. , Rys , J. and Coppens , P. 1977 . Acta Cryst. , A33 : 333 – 338 .
  • Stewart , R. F. 1969 . J. Chem. Phys. , 51 : 4569 – 4577 .
  • Stewart , R. F. 1973 . J. Chem. Phys. , 58 : 1668 – 1676 .
  • Stewart , R. F. 1976 . Acta Cryst. , A32 : 565 – 574 .
  • Stewart , R. F. 1979 . Chem. Phys. Lett. , 65 : 335 – 342 .
  • Stewart , R. F. , Bentley , J. and Goodman , B. 1975 . J. Chem. Phys. , 63 : 3786 – 3793 .
  • Stone , A. J. 1981 . Chem. Phys. Lett. , 83 : 233 – 239 .
  • Stone , A. J. and Alderton , M. 1985 . Mol. Phys. , 56 : 1047 – 1064 .
  • Swaminathan , S. , Craven , B. M. , Spackman , M. A. and Stewart , R. F. 1984 . Acta Cryst. , B40 : 398 – 404 .
  • Templeton , D. H. 1955 . Acta Cryst. , 8 : 842
  • Templeton , D. H. 1956 . Acta Cryst. , 9 : 199 – 200 .
  • Thewlis , J. 1955 . Acta Cryst. , 8 : 36 – 38 .
  • Thomas , J. O. , Tellgren , R. and Almlöf , J. 1975 . Acta Cryst. , B31 : 1946 – 1955 .
  • Wang , Y. , Blessing , R. H. , Ross , F. K. and Coppens , P. 1976 . Acta Cryst. , B32 : 572 – 578 .
  • Weber , H. P. and Craven , B. M. 1990 . Acta Cryst. , B46 : 532 – 538 .
  • Wiberg , K. B. , Bader , R. F. W. and Lau , C. D. H. 1987 . J. Am. Chem. Soc. , 109 : 985 – 1001 . 1001 – 1012 .
  • Williams , D. E. 1974 . Acta Cryst. , A30 : 71 – 77 .
  • Williams , D. E. and Starr , T. L. 1977 . Comput Chem. , 1 : 173 – 177 .
  • Yamabe , S. and Morokuma , K. 1975 . J. Am. Chem. Soc. , 97 : 4458 – 4465 .
  • Zunger , A. and Freeman , A. J. 1977 . Phys. Rev. , B16 : 2901 – 2926 .

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Order Reprints Request Corporate Permissions

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

Request Academic Permissions

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.

Related research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.