CCL:G: Lone pair location

Hello Joaquin,

The location and strength of lone pairs can be very well described by the topographical analysis
of molecular electrostatic potential. Kindly refer to papers by S.R. Gadre and co-workers.
You may calculate the electrostatic potential over a grid surrounding the molecule using Gaussian
and view the isosurfaces for qualitative insights.

Best Regards,

Savita Pundlik
Computational Materials Applied Research Group
Computational Research Laboratories Ltd.,
Taco House, Damle Path, Off Law College Road
Pune - 411004, India.

-----owner-chemistry+psavita==crlindia.com-*-ccl.net wrote: -----

To: "Pundlik, Savita Sunil " <psavita-*-crlindia.com>
From: "Joaquin Calbo HimPhoenixCCL()gmail.com" <owner-chemistry-*-ccl.net>
Sent by: owner-chemistry+psavita==crlindia.com-*-ccl.net
Date: 03/03/2011 03:31PM
Subject: CCL:G: Lone pair location

Sent to CCL by: "Joaquin Calbo" [HimPhoenixCCL|-|gmail.com]
Hello,

I would like to know about if exists any calculations in Gaussian09 that help me to locate or visualize lone pair electrons in order to assign the atom hybridation (O, S, N..). I tried with NBO analysis but I can't extract that information from it.

Thank you all.

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