Content-Type: multipart/alternative; boundary="Apple-Mail=_866A3852-0B28-4220-8936-F1C7291E9B8D" Date: Fri, 6 Jan 2012 09:25:50 -0700 Mime-Version: 1.0 (Apple Message framework v1251.1) Sent to CCL by: Benjamin Stein [benjamin.w.stein],[gmail.com] --Apple-Mail=_866A3852-0B28-4220-8936-F1C7291E9B8D Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=iso-8859-1 Hi Italo, Unfortunately the NRT sometimes has a little trouble getting started. = You can manually enter reference structures using the NRTSTR keyword; = enter at least the parent NBO structure, and then maybe structures = formed by a few leading delocalizations. If they were bad choices the = NRT routine will let you know about secondary structures having higher = weights than primary structures. -Ben On Jan 5, 2012, at 4:13 PM, Italo Anjos italocurvelo^gmail.com wrote: > Hello, >=20 > I' ve been running some NRT (Natural Resonance Theory) calculations = using NBO 5.9/ Gaussian g09. For most compounds, analysis seem to be = successful as they find many canonical structures and display their = respective weightings. But for a few molecules, NBO seems unable to = determine the resonance structures and output displays the following = message: >=20 > No covalent reference structures found; abandon NRT analysis >=20 > All calculations were made for a set of sulphur-containing = heterocyclic compounds. It seems odd that for some of them, NBO found = dozens of canonical structures and it found none for the others. >=20 > Could anyone help me with this problem? >=20 > I appreciate any help. >=20 > Regards, >=20 > Italo --Apple-Mail=_866A3852-0B28-4220-8936-F1C7291E9B8D Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=iso-8859-1 Hi = Italo,

Unfortunately the NRT sometimes has a little = trouble getting started. You can manually enter reference structures = using the NRTSTR keyword; enter at least the parent NBO structure, and = then maybe structures formed by a few leading delocalizations. If they = were bad choices the NRT routine will let you know about secondary = structures having higher weights than primary = structures.

-Ben

On Jan 5, 2012, at 4:13 PM, Italo Anjos = italocurvelo^gmail.com wrote:

Hello,

I' ve been running some NRT = (Natural Resonance Theory) calculations using NBO 5.9/ Gaussian g09. For = most compounds, analysis seem to be successful as they find many = canonical structures and display their respective weightings. But for a = few molecules, NBO seems unable to determine the resonance structures = and output displays the following message:

No covalent reference structures found; abandon = NRT analysis

All calculations were made for = a set of sulphur-containing heterocyclic compounds. It seems odd that = for some of them, NBO found dozens of canonical structures and it found = none for the others.

Could anyone help me with this = problem?

I appreciate any = help.

Regards,

Italo

= --Apple-Mail=_866A3852-0B28-4220-8936-F1C7291E9B8D-- From owner-chemistry@ccl.net Fri Jan 6 23:59:00 2012 From: "Eric Scerri scerri:+:chem.ucla.edu" To: CCL Subject: CCL:G: An excellent book on chemical discovery Message-Id: <-46121-120106224142-16627-0DuEHBEuDS/k+8Zll9rz2A a server.ccl.net> X-Original-From: Eric Scerri Content-Type: multipart/alternative; boundary=Apple-Mail-362--291859444 Date: Fri, 6 Jan 2012 19:41:31 -0800 Mime-Version: 1.0 (Apple Message framework v1084) Sent to CCL by: Eric Scerri [scerri^-^chem.ucla.edu] --Apple-Mail-362--291859444 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=windows-1252 List members may be interested in this excellent book. = --------------------------------------------------------------------------= -------------------------------------- "Prometheans in the Lab: Chemistry and the Making of the Modern World" = by Sharon Bertsch McGrayne is now available as a $9.99 e-book after = being out of print for several years. When McGraw-Hill published Prometheans in 2001, Otto Theodor Benfey of = the Chemical Heritage Foundation and Guilford College called it "the = first even-handed approach to the tangled interrelations between = science, industry, the public's insistence on progress and comfort, and = the desperate need to preserve the environment. It is an answer to those = who see chemists as the cause of all our environmental problems."=20 In a three-quarter page review in Nature, Martyn Poliakoff of the = University of Nottingham wrote, =93The balance between consumer benefit = and environmental impact is not clear-cut, and this is the crux of = Sharon Bertsch McGrayne=92s ambitious book=85. Their lives illustrate = the interplay of consumer demand, corporate greed and environmental = fallout=85 One of her main arguments=85 is that we should not apply = environmental judgements to historical situations without considering = their humanitarian context=85. A compelling read=85 many fascinating = stories, =85 and well-researched.=94 The nine profiled chemists and their discoveries are Nicolas Leblanc and = soap; William Henry Perkins and dyes; Norbert Rillieux and sugar; Edward = Frankland and clean water; Fritz Haber, fertilizer and poison gas; = Thomas Midgley Jr., leaded gasoline and safe refrigeration; Wallace Hume = Carothers, nylon and synthetic rubber; Paul Hermann M=FCller and DDT; = and Clair C. Patterson and lead-free gasoline. SOME ADDITIONAL REVIEWS OF PROMETHEANS IN THE LAB =20= =20 =93This book is a gem! Rarely have I seen chemistry so clearly and = eloquently explained, while still showing all its shortcomings=85. A = good and easy read.=94 - AAAS Science Books and Films =93Thought and thought-provoking. An excellent job of describing the = chemical processes and their legacies =96 both beneficial and = unintended.=94 - Chemical & Engineering News (C&EN) =93Artfully combines scientific, economic, political, and sociological = implications of the discoveries by focusing on the inventors and their = lives.=94 - National Science Teachers Association Recommends =93Evenhanded=85 [describes] both the benefits that chemists have = conferred on the world and the social and environmental problems that = they have inadvertently caused=85. This is indeed unusual, if not = unique=85 Her portraits of warts-and-all personalities and private lives = are engaging=85. Both important and complicated. Well done and worth = reading =97certainly for students, but even for academic historians.=94 - Isis =93Gripping=85 Sparkling=85 balanced=85 A joy to read. A wonderful = book.=94 - Chemical Heritage.=20 =93On your next trip to the bookstore by pass the action adventure = thrillers and seek out Prometheans in the Lab=85 I wish that McGrayne=92s = book were twice its length.=94 - Popular Mechanics.com =93Appealing=85 humbling=85 moving.=94 - New Scientist ________________________________________________________ =20 ericscerri.com --Apple-Mail-362--291859444 Content-Type: multipart/related; type="text/html"; boundary=Apple-Mail-363--291859444 --Apple-Mail-363--291859444 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=windows-1252

List members may be interested in this excellent = book.

-----------------------------------------------------= -----------------------------------------------------------

"Prometheans in the Lab: Chemistry and = the Making of the Modern World" by Sharon Bertsch McGrayne is now = available as a $9.99 e-book after being out of print for = several years.

When McGraw-Hill = published Prometheans in 2001, Otto Theodor Benfey of the Chemical = Heritage Foundation and Guilford College called it "the first = even-handed approach to the tangled interrelations between science, = industry, the public's insistence on progress and comfort, and the = desperate need to preserve the environment. It is an answer to those who = see chemists as the cause of all our environmental = problems."

In a three-quarter = page review in Nature, Martyn Poliakoff of the University of = Nottingham wrote, =93The balance between consumer benefit and = environmental impact is not clear-cut, and this is the crux of Sharon = Bertsch McGrayne=92s ambitious book=85. Their lives illustrate the = interplay of consumer demand, corporate greed and environmental fallout=85= One of her main arguments=85 is that we should not apply environmental = judgements to historical situations without considering their = humanitarian context=85. A compelling read=85 many fascinating stories, = =85 and well-researched.=94

The nine profiled chemists and their = discoveries are Nicolas Leblanc and soap; William Henry = Perkins and dyes; Norbert Rillieux and sugar; Edward Frankland and clean = water; Fritz Haber, fertilizer and poison gas; Thomas Midgley Jr., = leaded gasoline and safe refrigeration; Wallace Hume Carothers, nylon = and synthetic rubber; Paul Hermann M=FCller and DDT; and Clair C. = Patterson and lead-free gasoline.

&n= bsp; SOM= E ADDITIONAL REVIEWS OF PROMETHEANS IN THE = LAB

=93This book is a gem! Rarely have I seen = chemistry so clearly and eloquently explained, while still showing all = its shortcomings=85. A good and easy read.=94

-=93Thought and = thought-provoking. An excellent job of describing the chemical processes = and their legacies =96 both beneficial and unintended.=94

-=93Artfully = combines scientific, economic, political, and sociological implications = of the discoveries by focusing on the inventors and their = lives.=94

-=93Evenhanded=85 [describes] both the benefits that chemists = have conferred on the world and the social and environmental problems = that they have inadvertently caused=85. This is indeed unusual, if not = unique=85 Her portraits of warts-and-all personalities and private lives = are engaging=85. Both important and complicated. Well done and worth = reading =97certainly for students, but even for academic = historians.=94

-=93Gripping=85 Sparkling=85 balanced=85 A joy to read. A = wonderful book.=94

- =93On your next trip to the bookstore by = pass the action adventure thrillers and seek out Prometheans in the = Lab=85 I wish that McGrayne=92s book were twice its = length.=94

-Mechanics.com

=93Appealing=85 humbling=85 moving.=94

ericscerri.com

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