From owner-chemistry@ccl.net Sun Mar 11 12:45:00 2012 From: "Laurence Cuffe cuffe{=}mac.com" To: CCL Subject: CCL:G: Ring pseudorotation Message-Id: <-46457-120310165623-21295-cCM/JQtdGQSC6IW02YwPDg^^server.ccl.net> X-Original-From: Laurence Cuffe Content-type: multipart/alternative; boundary="Boundary_(ID_mjPGOUD+PGXeJLZta5FKGQ)" Date: Sat, 10 Mar 2012 21:55:40 +0000 (GMT) MIME-version: 1.0 Sent to CCL by: Laurence Cuffe [cuffe(~)mac.com] --Boundary_(ID_mjPGOUD+PGXeJLZta5FKGQ) Content-type: text/plain; charset=ISO-8859-1; format=flowed Content-transfer-encoding: quoted-printable =0A=0AOn Mar 08, 2012, at 02:15 PM, "Rajarshi Guha rajarshi.guha(-)gmail.c= om" wrote:=0A=0AThis term seems to originate fro= m the 70's (and even used as far as back as 1940 in an advertisement!)=0A=0A= http://www.outpost9.com/reference/jargon/jargon_16.html=0A=A0=0AThis page = gives work frequencies and also traces it back to the 40's=0Ahttp://books.= google.com/ngrams/graph?content=3Dautomagic&year_start=3D1800&year_end=3D2= 000&corpus=3D0&smoothing=3D3=0AFor those of you who may not know it the go= ogle N-Gram viewer is a very cool way to explore trends and word usage.=0A= =0AIf you then click on the bottom line segment it can take you to samples= of the usage it has found, in this case one of the early usages=A0appears= =A0to be a Thor Automagic washing machine..=0A=0AJust to keep this slightl= y on topic, I give you a=A0comparison=A0between DFT and MP2=0A=0AAll the b= est=0ALaurence Cuffe.=0A=0A=0AOn Thu, Mar 8, 2012 at 9:40 AM, John McKelve= y jmmckel%%gmail.com wrote:=0AI do not know ho= w to answer this query but I do find something quite interesting in the us= e of the word 'automagic.'=A0 This could be a delightful word if deliberat= ely used, even if simply a typo..=A0 Either way it is a delightful coinage= of a very useful word.=0A=0AJohn McKelvey=0A=0A=0AOn Thu, Mar 8, 2012 at = 6:49 AM, Alcides Simao alsimao^^^gmail.com wrot= e:=0AHello all!=0A=0AI'm trying to study a pseudorotation of a substituted= pyrrolidine ring using GAUSSIAN 03. Although literature exists on the the= me, I haven't come across any input example of it,so I'm trying to compute= it in a way that I dislike particulary, which is to set a plane made of f= our atoms, and set one of the atoms off-plane, which is quite unrealistic.= I would ask if anyone could kindly tell me what is your way of computing = pseudorotation, and if you happen to have an 'automagic' way of doing so, = if you would be so kind as to share it.=0A=0ABest,=0A=0AAlcides=0A=0A=0A=0A= -- =0AJohn McKelvey=0A10819 Middleford Pl=0AFt Wayne, IN 46818=0A260-489-2= 160=0Ajmmckel%%gmail.com=0A=0A=0A=0A-- =0ARajarshi Guha | http://blog.rguh= a.net=0ANIH Center for Advancing Translational Science=0A=0A= --Boundary_(ID_mjPGOUD+PGXeJLZta5FKGQ) Content-type: multipart/related; boundary="Boundary_(ID_0YOCzvwN67tr5XP93478sA)"; type="text/html" --Boundary_(ID_0YOCzvwN67tr5XP93478sA) Content-type: text/html; CHARSET=US-ASCII Content-transfer-encoding: 7BIT


On Mar 08, 2012, at 02:15 PM, "Rajarshi Guha rajarshi.guha(-)gmail.com" <owner-chemistry**ccl.net> wrote:

This term seems to originate from the 70's (and even used as far as back as 1940 in an advertisement!)

 
This page gives work frequencies and also traces it back to the 40's
For those of you who may not know it the google N-Gram viewer is a very cool way to explore trends and word usage.

If you then click on the bottom line segment it can take you to samples of the usage it has found, in this case one of the early usages appears to be a Thor Automagic washing machine..

Just to keep this slightly on topic, I give you a comparison between DFT and MP2

All the best
Laurence Cuffe.


On Thu, Mar 8, 2012 at 9:40 AM, John McKelvey jmmckel%%gmail.com <owner-chemistry\a/ccl.net> wrote:
I do not know how to answer this query but I do find something quite interesting in the use of the word 'automagic.'  This could be a delightful word if deliberately used, even if simply a typo..  Either way it is a delightful coinage of a very useful word.

John McKelvey


On Thu, Mar 8, 2012 at 6:49 AM, Alcides Simao alsimao^^^gmail.com <owner-chemistry%%ccl.net> wrote:
Hello all!

I'm trying to study a pseudorotation of a substituted pyrrolidine ring using GAUSSIAN 03. Although literature exists on the theme, I haven't come across any input example of it,so I'm trying to compute it in a way that I dislike particulary, which is to set a plane made of four atoms, and set one of the atoms off-plane, which is quite unrealistic. I would ask if anyone could kindly tell me what is your way of computing pseudorotation, and if you happen to have an 'automagic' way of doing so, if you would be so kind as to share it.

Best,

Alcides



--
John McKelvey
10819 Middleford Pl
Ft Wayne, IN 46818
260-489-2160
jmmckel%%gmail.com



--
Rajarshi Guha | http://blog.rguha.net
NIH Center for Advancing Translational Science

--Boundary_(ID_0YOCzvwN67tr5XP93478sA)-- --Boundary_(ID_mjPGOUD+PGXeJLZta5FKGQ)-- From owner-chemistry@ccl.net Sun Mar 11 13:20:00 2012 From: "Alagarasi A ezhilchemis++gmail.com" To: CCL Subject: CCL: Kinetic diameter - calculation Message-Id: <-46458-120311013750-10264-DgO5EvwhqLcQx0gI6Pa8xw::server.ccl.net> X-Original-From: "Alagarasi A" Date: Sun, 11 Mar 2012 01:37:49 -0500 Sent to CCL by: "Alagarasi A" [ezhilchemis[#]gmail.com] Dear All, I went to know how to calculate the kinetic diameter of a molecule, (for example: 4-chloro phenol). Thanking you From owner-chemistry@ccl.net Sun Mar 11 16:27:00 2012 From: "Mahmoud Ibrahim m.ibrahim]_[compchem.net" To: CCL Subject: CCL: Noncovlanet Halogen Interactions Correction (X2) for PM6 Method Message-Id: <-46459-120311162606-18777-+B9LyJaL94XpOt5f2i/kcQ]=[server.ccl.net> X-Original-From: "Mahmoud Ibrahim" Date: Sun, 11 Mar 2012 16:26:05 -0400 Sent to CCL by: "Mahmoud Ibrahim" [m.ibrahim^_^compchem.net] Dear CCLs Users The failure of the PM6 method in describing noncovalent halogen interactions not only halogen bonds, but also hydrogen bonds involving halogen atoms was reported recently. Based on Rezac's formula, I have generated a noncovalent halogen interactions correction (called X2) for semiempirical quantum chemical PM6 method to consider all types of interactions involving halogen atoms, such as C-XO, C- XN, C-X-system, and C-XH interactions. The X2 data are unpublished due to a recent change of the objectivity of my work/interests. So, I preferred to share it with you, hoping, it would be helpful for someone here. The X2 parameters and simple calculations of C-X-system, and C-XH interactions can be found on the following website. https://sites.google.com/a/compchem.net/homepage/recent- publications/Unpublished-Work For more information and full context of the work, please feel free to contact me. I apologize for any inconvenience caused by email for those who are not interested. Sincerely; M. Ibrahim