From owner-chemistry@ccl.net Sun Jun 10 12:34:00 2018
From: "Noorain Khalifa noorain.k,+,che.christuniversity.in" <owner-chemistry-*-server.ccl.net>
To: CCL
Subject: CCL: How to carry out calculations of an anion with a potential sensor
Message-Id: <-53340-180610050912-22823-5x7aK5z5ukxsQjfnWIUUdA-*-server.ccl.net>
X-Original-From: "Noorain  Khalifa" <noorain.k|,|che.christuniversity.in>
Date: Sun, 10 Jun 2018 05:09:04 -0400


Sent to CCL by: "Noorain  Khalifa" [noorain.k _ che.christuniversity.in]
Hello! 
This may seem like a really dumb question but I'm just a beginner in this 
field. 
I have a molecule that could be a sensor for anions and the mechanism that I 
hypothesize it to go through is with the help of hydrogen bonding with a 
particular N-H functional group. 
The molecule also has another good H-bond donor group - an OH group. 
Now to see the interaction using DFT, where I start the calculation with only 
one anion and one receptor, does it matter where I place the anion to do the 
geometry optimization? Because, it gives different results when placed near 
different positions of the receptor. 

Also, to carry out NMR calculations, is a geometry optimized structure 
necessary? 

Noorain K