From chemistry-request@server.ccl.net Mon May 15 09:34:18 2000 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA14048 for ; Mon, 15 May 2000 09:34:17 -0400 Received: from dybbuk.hellers.com (dybbuk.hellers.com [207.197.221.3]) by ccl.net (8.9.3/8.9.3/OSC 2.0) with ESMTP id JAA27614 for ; Mon, 15 May 2000 09:34:04 -0400 (EDT) Received: from localhost (steve@localhost) by dybbuk.hellers.com (8.8.8/8.8.7) with SMTP id JAA23828; Mon, 15 May 2000 09:47:17 -0400 (EDT) Date: Mon, 15 May 2000 09:47:17 -0400 (EDT) From: "Dr. Stephen R. Heller" X-Sender: steve@dybbuk To: jcicshelp , chemweb@ic.ac.uk, wiggins-list , orgchem@extreme.chem.rpi.edu Subject: Software for Review Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII 15 May 2000 Subject: Computer Software for Review As the Software Review Editor for the ACS Journal of Chemical Information and Computer Science (JCICS) I often get software for review in the journal. I have three (3) new software products. I am looking for people who are willing to review these software products. In return for the review which is published in JCICS you get to keep the software or database. The review should be completed in 1-3 months. The length of the review is 4-10 double spaced typed pages. Sample reviews can be found in most of the recent issues of JCICS. Please try to give me some (short) reason to choose you over another person. I have tried this approach for about the past seven years and it is working reasonably well. (REMINDER: For those who haven't finished your reviews of software sent months and months ago, this last sentence does not apply to you!) As a result, I am continuing this new method to find reviewers using this e-mail/user group system. I reserve the right to abandon this if it is a problem, or inappropriate. I will not notify people if I have found a reviewer. If you don't hear from me within a few days I have chosen someone else to review the particular package. As I get many, many, (too many) replies to this message, please do not respond after 19 May, 2000 (Friday), as I am sure the software will be gone by then. I can be reached on Internet (STEVE@HELLERS.COM). PLEASE BE SURE TO INCLUDE AN STREET ADDRESS, PHONE, and FAX NUMBER!!! (I often send the software by Federal Express.) Without this information I WILL NOT consider your request. Steve Heller The packages I now have are: 1. Un-Scan-It, version 5.0: Automated Digitizing Software from Silk Scientific. This PC software converts scanned graphical images into real 9x,y) data values.(www.silkscientific.com) 2. Origin 6.0 from Microcal Software. PC (windows 95, 98, NT) software for data analysis and technical graphcis presentations. It is an advanced technical graphics and data analysis software that includes 3D and contour plotting. (www.originlab.com) Stephen R. Heller, Ph. D. Guest Researcher NIST/SRD, Mail Stop: 820/113 100 Bureau Drive 820 Diamond Avenue, Room 101 Gaithersburg, MD 20899-2310 USA Phone: 301-975-3338 FAX: 301-926-0416 E-mail: steve@hellers.com WWW: www.hellers.com/~steve -------------------------------------------------- As a member of the Organizing Committee, I invite you to attend Chemistry & the Internet - ChemInt2000; September 23-26, 2000; Washington, DC. http://www.chemint.org From chemistry-request@server.ccl.net Mon May 15 14:55:03 2000 Received: from ivory.trentu.ca (trentu.ca [192.75.12.103]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA15641 for ; Mon, 15 May 2000 14:55:03 -0400 Received: from trentu.ca ([204.225.13.50]) by trentu.ca (PMDF V5.2-32 #29543) with ESMTP id <01JPFLHCN8DS0026BD@trentu.ca> for chemistry@ccl.net; Mon, 15 May 2000 14:55:01 EDT Date: Mon, 15 May 2000 14:59:04 -0400 From: elewars Subject: FRONTIER ORBITAL THEORY CRITICISM To: chemistry@ccl.net Message-id: <392048F8.E598E1C3@trentu.ca> MIME-version: 1.0 X-Mailer: Mozilla 4.7 [en] (WinNT; I) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit X-Accept-Language: en Mon, May 15, 2000 Hello, H. K. Yeoh asked about Fukui's frontier orbital theory (FOT). Concerning (a), below: as far as I know, chemists still use FOT and it is considered useful. However, M. J. S. Dewar, noted for his strong views on other subjects, didn't like it. See his autobiography, _A Semiempirical Life_, ACS, Washington DC, 1992, pp. 162-163; "The growing acceptance of FO theory in recent years is a surprising phenomenon because FO theory has no real theoretical basis, because it commonly fails, ....' Dewar ascribes the popularity of FOT to good publicity and refers one to his paper in THEOCHEM, 1989, 200, 301. E. Lewars ====== (from HKY, May 11) Dear Colleagues, Due to resource constraints, I could only get some old literature about Fukui's frontier orbital theory in predicting chemical reactivity. (He won the 1981 Nobel prize for this work, but that was 19 years ago.) My questions : (a) Is his theory still valid, i.e. not overtaken by another better theory? (b) What improvements had gone into the treatment of superdelocalizability? (c) Has this theory been successful in more complicated molecules like metal complex catalysts? Any help or reference is much appreciated. Thank you. Best regards, H. K. Yeoh (Mr.) 11 May 2000 =============