From owner-chemistry@ccl.net Sun Jul 31 16:56:01 2016 From: "Henrique C. S. Junior henriquecsj-#-gmail.com" To: CCL Subject: CCL: Any software that can simulate magnetic susceptibility and/or Hysteresis loops? Message-Id: <-52336-160731165415-6396-DzBlHoqvt+P3281U3zTEAQ .. server.ccl.net> X-Original-From: "Henrique C. S. Junior" Content-Type: multipart/alternative; boundary=001a1134f9286da2a70538f4af94 Date: Sun, 31 Jul 2016 17:53:30 -0300 MIME-Version: 1.0 Sent to CCL by: "Henrique C. S. Junior" [henriquecsj * gmail.com] --001a1134f9286da2a70538f4af94 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear colleagues, most of the time I have access to a SQUID magnetometer to perform measurements of magnetic susceptibility but due to technical problems all near magnetometers will be offline for an undetermined amount of time. All my structures are paramagnetic, obtained from single crystal X-ray diffraction. My question is: is there a software that I can use that, based on my crystalline (solid state) system can simulate a magnetic susceptibility curve (in the classic Chi_T x T)? Any help is much appreciated. --=20 *Henrique C. S. Junior* Qu=C3=ADmico Industrial - UFRRJ Mestre em Qu=C3=ADmica Inorg=C3=A2nica - UFRRJ Centro de Processamento de Dados - PMP --001a1134f9286da2a70538f4af94 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

Dear colle= agues, most of the time I have access to a SQUID magnetometer to perform me= asurements of magnetic susceptibility but due to technical problems all nea= r magnetometers will be offline for an undetermined amount of time. All my = structures are paramagnetic, obtained from single crystal X-ray diffraction= .

My=C2=A0question is: is there a software that I can use that, based on m= y crystalline (solid state) system can simulate a magnetic susceptibility c= urve (in the classic Chi_T x T)?

Any help is much appreciate= d.



--
Henrique C. S. Junior
Qu= =C3=ADmico Industrial - UFRRJ
Mestre em= Qu=C3=ADmica Inorg=C3=A2nica - UFRRJ
Centro de Processamento de Dados -= PMP
--001a1134f9286da2a70538f4af94-- From owner-chemistry@ccl.net Sun Jul 31 22:01:00 2016 From: "Renjith Raveendran Pillai renjithkadavoor * gmail.com" To: CCL Subject: CCL:G: Absolute shielding constatn of H and C in TMS for NMR chemical shift Message-Id: <-52337-160731215450-5415-bS8sp2jBOXv11l8i9tPY7Q[]server.ccl.net> X-Original-From: "Renjith Raveendran Pillai" Date: Sun, 31 Jul 2016 21:54:49 -0400 Sent to CCL by: "Renjith Raveendran Pillai" [renjithkadavoor:_:gmail.com] Dear Friends, I have calculated the SCF GIAO magnetic shiedling tensor (ppm) in DMSO using Gaussian09 for a chalcone derivative at b3lyp/6-311g++(d,p) level. In order to calculate 1H and 13 C NMR chemical shifts values theoretically, I want to know the values of absolute shielding constants of hydrogen and carbon. Anyone Please help me. Regards Dr. Renjith Raveendran Pillai Assistant Professor Univeristy of Kerala Trivandrum, Kerala, India email: renjithkadavoor**gmail.com