Some Published Structures

These pages show rotatable Jmol images of published ab initio calculated molecular structures, or in a few cases, molecular structures measured in crystals.   In each case, the journal reference to the original paper is given, though the titles shown here refer to the structures presented, rather than to the actual titles of the papers.

• The Jmol images may be viewed in browsers in 64-bit or 32-bit machines, using HTML5 or Java
• Chime scripts are also available as an alternative
• Atomic coordinates for a Jmol model may be downloaded as an .xyz file, using the menu obtained by right mouse click on the image.   The file format will be unix text

(For either the Jmol applet or the Chime plugin: Left mouse drag rotate; Shift Left drag resize; Shift Right drag z-rotate; Right click menu)


Note about Popups

• The pages in this list show calculated models in popup browser windows or tabs, so that the user can compare two or more models
• Most browsers block popups, so when you click on a button to select a model, you will see a warning box rather than the desired model
• There is no need to reduce the security of your browser, because a green Continue button will also appear on the web page, near to the button which you clicked
• If you are working in a small window, you may need to scroll a bit to find this green button
• Click the green Continue button.   This should satisfy the browser that you are not malware, and the popup should open, showing the desired model



Most recently published structures *




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Crystal structure of alpha P 4 S 3 I 2

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Crystal structure of alpha P 4 Se 3 (CN) 2
and ab initio molecular structures of it and related molecules

For density functional calculations see
later paper


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Ab initio structure of alpha P 4 S 3 (mu NH)


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Sulfurisation of alpha P 4 S 3 (N R 2) 2
Ab initio structures of model compounds


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Ab initio structures of P 5 E 2 X
(E = S or Se, X = Cl or Br)


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Ab initio molecular structures of
endo,exo-alpha P 4 Se 3 (CN) 2
and related molecules
- including results of density functional calculations


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Ab initio structures of
P-N Bond rotamers for chiral alpha- and beta-imides P 4 S 3 (mu-NCH(Me)Ph)


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Ab initio structures of P-N Bond Rotamers of a α-P₄S₃ Amide with a Conformationally Constrained Chiral Substituent



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Ab initio structures of P-N Bond Rotamers of a Sterically Crowded Chiral β-P₄S₃ Diamide



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α-Tetraphosphorus Trichalcogenide Diamides and Imides containing both Sulfur and Selenium



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Insertion of Methylthiirane into the P-I Bonds of α-P₄S₃I₂



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