Ev= erything that is related to chemical bond is potentially controversial! Her= e is my suggestion. I assume by "rotatable bond" you mean single bond. So, = you need a tool to discriminate between single, double, triple, etc. bonds.= As a QTAIM fan, I know two different tools within the context of theory. T= he easy, inexpensive, but not 100% reliable tool is bond ellipticity at (3,= -1) CP. You can find many papers by Richard Bader about ellipticity or you= can check some nice books by Richard Bader, Paul Popelier or a newer book = by Cherif Matta in which full description is given.

T= he other tool which is not much inexpensive but really robust is "delocaliz= ation index". For a brief introduction you may see these papers:

Coord. Chem. Rev. 2005, 249, 633/ChemPhysChem, 2013, 14,1211/Ch= em. Eur. J. 2014, 20, 10140.

Here are some nice softw= are packages for computation of ellipticity or delocalization index:

<= div dir=3D"ltr" id=3D"yiv7690906230yui_3_16_0_1_1426093914710_42447" class= =3D"" style=3D"">http://multiwfn.= codeplex.com/

<= div dir=3D"ltr"> On Wednesday, 11 March 20= 15, 21:05, Cina Foroutan-Nejad <canyslopus]![yahoo.co.uk> wrote:

Everything that is related = to chemical bond is potentially controversial! Here is my suggestion. I ass= ume by "rotatable bond" you mean single bond. So, you need a tool to discri= minate between single, double, triple, etc. bonds. As a QTAIM fan, I know t= wo different tools within the context of theory. The easy, inexpensive, but= not 100% reliable tool is bond ellipticity at (3, -1) CP. You can find man= y papers by Richard Bader about ellipticity or you can check some nice book= s by Richard Bader, Paul Popelier or a newer book by Cherif Matta in which = full description is given.

The other tool which is not much inexpensive but= really robust is "delocalization index". For a brief introduction you may = see these papers:

Coord. Chem. Rev. 2005, 249, 633/ChemPhysChem, 2013, 14,1= 211/Chem. Eur. J. 2014, 20, 10140.

Here are some nice software packages for= computation of ellipticity or delocalization index:

http://multiwfn.codeplex.co= m/

AIMAll

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<= div dir=3D"ltr"> On Wednesday, 11 March 20= 15, 20:44, Gulzar Singh gulzar.singh54]*[gmail.com <owner-chemistry]![ccl.= net> wrote:

Sent to CCL by: "Gulzar Singh" [gulzar.singh54- -gmail.com]
Hi
I need to get information about rotatable b= onds only, from a given structure.
Basic idea to get this= information is to remove rings and other double/triple bonds or directly d= etect rotatable bonds.
eg: from this N[C]*[]*[H](CC1=3DCN= =3DCN1)C(O)=3DO , there are only 3 rotatable bonds and one ring.
But how to get this information computationally?
Which software/tool/package/algorithm can provide this information along = with the type of atom (C, N, O etc.) and its position (C1, N3, C4 etc.). Py= thon tool is preferred.

Thank You

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