From owner-chemistry@ccl.net Sat Oct 6 14:26:00 2018 From: "faeze heidari heidari_faeze~~yahoo.com" To: CCL Subject: CCL: NICS calculation Message-Id: <-53500-181006142350-23923-sAMd2OqFqTkHmE5I1WXJMA*server.ccl.net> X-Original-From: "faeze heidari" Date: Sat, 6 Oct 2018 14:23:48 -0400 Sent to CCL by: "faeze heidari" [heidari_faeze++yahoo.com] Hi.I need to calculate NICS in the center of supramolecular ring including 6 molecules interacting through synthons.What kind of new methods and basis sets can i use to calculate aromaticity? heidari_faeze__yahoo.com From owner-chemistry@ccl.net Sat Oct 6 15:24:00 2018 From: "David Shobe shobedavid^^gmail.com" To: CCL Subject: CCL: NICS calculation Message-Id: <-53501-181006152241-12539-iXPDUrNKVa4gPFGnom+1gQ . server.ccl.net> X-Original-From: David Shobe Content-Type: multipart/alternative; boundary="000000000000745a130577944f6e" Date: Sat, 6 Oct 2018 14:22:24 -0500 MIME-Version: 1.0 Sent to CCL by: David Shobe [shobedavid%x%gmail.com] --000000000000745a130577944f6e Content-Type: text/plain; charset="UTF-8" Does "synthon" have a new meaning I am unaware of? It's usually a term used in synthesis planning, not computational chemistry. --David Shobe On Sat, Oct 6, 2018, 2:02 PM faeze heidari heidari_faeze~~yahoo.com < owner-chemistry-$-ccl.net> wrote: > > Sent to CCL by: "faeze heidari" [heidari_faeze++yahoo.com] > Hi.I need to calculate NICS in the center of supramolecular ring including > 6 molecules interacting through synthons.What kind of new methods and basis > sets can i use to calculate aromaticity? > heidari_faeze * yahoo.com> > > --000000000000745a130577944f6e Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Does "synthon" have a new meaning I am unaware = of? It's usually a term used in synthesis planning, not computational c= hemistry.

--David Shobe
<= div dir=3D"auto">

On Sat, Oct 6, 2018, 2:02 PM faeze heidari heidari_faeze~~yahoo.com <owner-chemistry-$-ccl.net> wrote:

Sent to CCL by: "faeze=C2=A0 heidari" [heidari_faeze++yahoo.com= ]
Hi.I need to calculate NICS in the center of supramolecular ring including = 6 molecules interacting through synthons.What kind of new methods and basis= sets can i use to calculate aromaticity?
heidari_faeze * yahoo.com



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--000000000000745a130577944f6e-- From owner-chemistry@ccl.net Sat Oct 6 17:25:00 2018 From: "Prashant Kumar (Pkumar) prashantkbio()gmail.com" To: CCL Subject: CCL: NICS calculation Message-Id: <-53502-181006172409-28519-EJ4m2V8823Mu+aqG9j+44A++server.ccl.net> X-Original-From: "Prashant Kumar (Pkumar)" Content-Type: multipart/alternative; boundary="Apple-Mail=_A85E7C12-7DB5-45C2-8E06-D47619C92DC2" Date: Sat, 6 Oct 2018 23:24:01 +0200 Mime-Version: 1.0 (Mac OS X Mail 11.5 \(3445.9.1\)) Sent to CCL by: "Prashant Kumar (Pkumar)" [prashantkbio__gmail.com] --Apple-Mail=_A85E7C12-7DB5-45C2-8E06-D47619C92DC2 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=utf-8 I guess here the =E2=80=9C Synthon=E2=80=9D was referred as = Supramolecular Synthons in Crystal Engineering, sometimes also referred = as motifs in the area of crystallography. Please follow the following = paper for more details, https://pubs.acs.org/doi/10.1021/ja953373m = =20 Regards, Prashant > On 6 Oct 2018, at 21:22, David Shobe shobedavid^^gmail.com = wrote: >=20 > Does "synthon" have a new meaning I am unaware of? It's usually a term = used in synthesis planning, not computational chemistry. >=20 > --David Shobe >=20 >=20 > On Sat, Oct 6, 2018, 2:02 PM faeze heidari heidari_faeze~~yahoo.com = > wrote: >=20 > Sent to CCL by: "faeze heidari" [heidari_faeze++yahoo.com = ] > Hi.I need to calculate NICS in the center of supramolecular ring = including 6 molecules interacting through synthons.What kind of new = methods and basis sets can i use to calculate aromaticity? > heidari_faeze * yahoo.com >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D- >=20 >=20 >=20 > E-mail to subscribers: CHEMISTRY+*+ccl.net = or use:= >=20 > E-mail to administrators: CHEMISTRY-REQUEST+*+ccl.net = or use= >=20 >=20= >=20= >=20=20 > Conferences: = http://server.ccl.net/chemistry/announcements/conferences/ = >=20= >=20 >=20= >=20= >=20 >=20 --Apple-Mail=_A85E7C12-7DB5-45C2-8E06-D47619C92DC2 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=utf-8 I = guess here the =E2=80=9C Synthon=E2=80=9D  was referred as = Supramolecular Synthons in Crystal Engineering, sometimes also referred = as motifs in the area of crystallography. Please follow the following = paper for more details, https://pubs.acs.org/doi/10.1021/ja953373m 

Regards,
Prashant
On 6 Oct 2018, at 21:22, David = Shobe shobedavid^^gmail.com = <owner-chemistry- -ccl.net> wrote:

Does "synthon" have a new meaning I am unaware of? It's = usually a term used in synthesis planning, not computational = chemistry.

--David Shobe


On Sat, Oct 6, 2018, = 2:02 PM faeze heidari heidari_faeze~~yahoo.com <owner-chemistry+*+ccl.net> wrote:

Sent to CCL by: "faeze  heidari" [heidari_faeze++yahoo.com]
Hi.I need to calculate NICS in the center of supramolecular ring = including 6 molecules interacting through synthons.What kind of new = methods and basis sets can i use to calculate aromaticity?
heidari_faeze * yahoo.com



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