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ISBN-13:
978-3-659-83832-3 NMR as a Tool for Structure
Determination
ISBN-10:
3659838322 Scholars' Press (2016-08-03)
EAN:
9783659838323
Book language:
English
Blurb/Shorttext:
Introduction to Nuclear Magnetic Resonance with references to advanced discussions
on theory and experiments. Emphasis on internet resources for self learning and as aid
to teachers of NMR. The multi dimensional NMR aspects are introduced with
references to the details. intended to be a guide book to use with references to internet
resources. Read the book with a computer featuring internet connection.
Publishing house:
Scholars' Press
Website:
http://www.scholars-press.com
By (author) :
Sankarampadi Aravamudhan
Number of pages:
132
Published on:
2016-08-03
Stock:
Available
Category:
Physical chemistry
Price:
44.90 €
Keywords:
Nuclear Magnetic Resonance, Structure Determination, application, magnetic
resonance, NMR spectroscopy, Instrumentation, HR PMR in Solids
Price 44.90 €
ISBN-13:
Conference Presentations Of S.
978-3-639-70785-4 Aravamudhan: A Monograph of the
ISBN-10: Papers
3639707850 Scholars' Press (2016-12-30)
EAN:
9783639707854
Book language:
English
Blurb/Shorttext:
The contents are the presentation papers at Conferences, Seminars and Symposia. The
biological NMR is the main theme.The emphasis in the contents of this book has been
on the advantages of calculating anisotropic full tensor value of Chemical Shift
instead of only the isotropic value, and show that such calculations are easy to carry
out. The molecules considered have been small molecules relevant for biological
macro molecules. The Scientific events included in this collection include Indian
Biophysical Society (IBS) Meetings and National Symposia on Chemistry
(NSC)(Chemical Research Society of India-CRSI) A few papers on the more general
aspects of education and science. The duration of these events is from year 2006
onwards.
Publishing house:
Scholars' Press
Website:
http://www.scholars-press.com
By (author) :
Sankarampadi Aravamudhan
Number of pages:
316
Published on:
2016-12-30
Stock:
Available
Category:
Physical chemistry
Price:
79.90 €
Keywords:
biophysics, NMR, Chemical shif, induced magnetic fields, shielding, QM calculation,
magnetic dipole field
Price 79.90 €
ISBN-13:
978-3-330-65115-9 Molecules to Materials Volume I
Materials to Molecular Fragments
ISBN-10: Scholars' Press (2017-04-06)
3330651156
EAN:
9783330651159
Book language:
English
Blurb/Shorttext:
In a single crystal, the molecular properties would conform to the symmetry of the
molecule. If there are inter molecular contributions there is no reason to stipulate such
external contributions should reflect the molecular symmetry characteristics. For inter
molecular contributions the purview could be the entire bulk of the specimen in
general. Proton shielding tensor determinations did reveal inter molecular
susceptibility contributions , and this lead to the consideration of entire bulk
susceptibility shape factors. It is this aspect which is the trend of the papers included
in this volume I, and hence the title Molecules to Materials. The aspect of Materials to
Molecular fragments is a further consequence of the research results not reported in
this volume. The preface by the author in this volume enumerates the stages during
the evolution of the subject from "Molecules to Materials".............................:: The
cover image: Circular elements with increasing radius from the center to the
periphery; resembling spherical elements with increasing volume arranged along
radial vector in the figures in the contents of this book.
Publishing house:
Scholars' Press
Website:
http://www.scholars-press.com
By (author) :
Sankarampadi Aravamudhan
Number of pages:
144
Published on:
2017-04-06
Stock:
Available
Category:
Physical chemistry
Price:
54.90 €
Keywords:
Magnetic Materials, NMR, Nuclear Shielding, Induced Field Distribution,
EUROMAR, Congress Ampere, SSNMR, ISMAR
Price 54.90 €
ISBN-13:
978-3-330-65251-4 "Molecules to Materials: Volume 2
ISBN-10: Materials to Molecular Fragments"
3330652519 Scholars' Press (2017-05-29)
EAN:
9783330652514
Book language:
English
Blurb/Shorttext:
This book is Volume-2 on the topic of “Molecules to Materials: Materials to
Molecular Fragments”. The consequences of HR PMR experimental studies on Single
Crystalline Solid State resulted in the determination of the principal axes directions
and principal components of proton shielding Tensor in a molecule. Significance of
the results was the necessity to look into greater detail the inter molecular contribution
and intra molecular contribution to proton shielding. These consisted of specific
neighborhood contribution from other molecules within 100 Angstroms radius, as
well as the contribution of the continuum at large from the entire span of the specimen
volume and the specimen shape effects. Over the years, these bulk material
consequences could be accounted for satisfactorily with classical magnetic dipole
model, the advantage being that the method and this model itself could be found
useful for intra molecular shielding tensor calculation. These intra molecular aspects
are the considerations in this Volume -II, consists of the papers presented by this
author at the Annual Sessions of the Indian Science Congress Association
(Kolkata)during the period from year 2009, till 2017.
Publishing house:
Scholars' Press
Website:
http://www.scholars-press.com
By (author) :
Sankarampadi Aravamudhan
Number of pages:
208
Published on:
2017-05-29
Stock:
Available
Category:
Physical chemistry
Price:
63.90 €
Keywords:
Induced Field Distribution, Magnetic Dipole Model, Induced field at a point,
Intermolecular Proton shielding tensors, Intra molecular Proton Shileding tensors,
Proton Shielding Calculations
Price 63.90 €
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PREFACE
The Part-A of the contents of this book was originally drafted as an invite article to
be published in a Journal of Physics Education. Due to certain reasons this article
could not be published after submission even though the article was found good
when submitted. Recently when the Acquisition Editor of Scholars Press enquired
with me about my contributions available in NEHU archives and expressed
willingness to receive them for publication in Scholars Press series, it was a
pleasant occasion to begin with this article on "NMR as a Tool for Structure
Determination". Since NMR is a well known technique for researchers in
chemistry and there are several books on NMR from various perspectives, the
initiative to write on this subject is to enable the several of the well documented
internet resources on this subject to be available as references in a guide book.
Thus the emphasis is self-learning and distance education as the preferable method
than being totally dependent on contact classes and formal teaching of the subject.
It is a generally formed impression that more and more informal methods within
the frame work of formalized institutions would enable the required faster rates of
knowledge acquisition ensuring quality education as the outcome. Contents of this
book are meant for beginners in NMR. And enough detailed explanations have
been included on those kind of thumb rules which can, without requiring “learning
the basics", enable the use of the technique reasonably effectively. Such an
apparent progress does not have a necessity for enquiring about individual's
improvement on the ability to get to the basics and strengthen the foundations for
better insights to be original in their research methods. In this book basics and
elementary aspects have been dealt with at length, mainly to impress upon the
necessity to get better insight into the intricacies more than what can be discussed
in the books. A multi-disciplenary elearning would be the outcome. An individual
would be better enabled to grasp the advances from the insights gained at the early
stages while reaching out for an advanced technique.
The references include standard reference books on NMR and also equally
important lecture notes of several instructors who have generously made it
available as free internet resources which the readers would find as valuable
convenient documentation on the subject matter. Visualization of motion of objects
and progress of events as animation features would require a computer with
internet connection as a companion all through in the learning process. At the end
of the list of references I have included a URL which is a MS WORD document of
the list of references in this book and while using this guidebook if this document
is also in a computer, clicking on the hot links included in the references would
display the reference material from the internet. As much as possible from the
current provisions I have ensured that the materials can be available durably.
Suggestions for improvements would be of immense help.
August 1, 2016 Prof. S. Aravamudhan
Deptt of Chemistry
North Eastern Hill University
SHILLONG 793022
Page 1 of 123
CONTENTS
PART-A: SCOPE OF NMR SPECTROSCOPY
A-1 INTRODUCTION -3-
A-2 ELEMENTS OF NMR SPECTROSCOPY -9-
A-3 INTERACTIONS OF NUCLEAR SPINS
-20-
AND SPECTRAL PARAMETERS
A-4 AN OUTLOOK ON THE UTILITY µ105¶ FOR -44-
STRUCTURE DETERMINATION
PART-B: GETTING ACQUAINTED WITH NMR IN
PRACTICE
B-1 ACQUIRING AN NMR SPECTRUM -51-
B-2 THEORY OF NMR EXPERIMENTS -57-
B-3 HAMILTONIAN FOR ENERGY OF -65-
NUCLEAR INTERACTIONS
B-4 EXPERIMENTS TO SIMPLIFY COMPLICATIONS
IN SPECTRA -69-
B-5 The Quality of a Recorded NMR Spectrum -83-
PART-C: ANALYSIS, ASSIGNMENTS & -99-
STRUCTURE DETERMINATION
References: -114-
Page 2 of 123
NMR as a Tool for Structure Determination
S. ARAVAMUDHAN
Department of Chemistry, North Eastern Hill University, Shillong 793002 Meghalaya
ABSTRACT
Nuclear Magnetic Resonance [NMR] is a phenomenon, which occurs
because of the intrinsic magnetic moments of the nuclei. These nuclei naturally occur
in materials and molecules. These systems containing such nuclei, when placed in
an externally applied magnetic field, can exhibit resonance absorption of energy from
the electromagnetic radiation of appropriate frequency. For such a resonance
phenomenon, the strength of the externally applied magnetic field and the frequency
of the incident electromagnetic radiation are related through the constants
characteristic of the particular nuclear species in terms of certain universal constants.
This resonance phenomenon provides a potential spectroscopic tool for the
determination of structural parameters in detail. The details, which this NMR
spectroscopic tool can reveal, depends on the extent to which the advanced
instrumentation techniques are availed in the detection of resonance signal, in the
acquisition of spectra and in further processing the spectral data. The greater the
incorporation of such technical advances, the more seems to be the benefits in
utilizing this tool for structural determination. In turn, the better the instrumental
provisions, the more seems to be possibility of designing new NMR techniques with
the better insights in the theoretical understanding of the NMR phenomenon. This
seem to provide a perennial cycle that the improved understanding puts demand on
the instrumentation to be improved, and technology ensuring the necessary
instrumental criteria provides even better insights into the NMR phenomenon
resulting in new experimental schemes for availing the Nuclear Magnetic Resonance
spectral features. The NMR technique being a tool for structural studies would be
dealt with in this article. The essential criteria would be enlisted with illustrative
applications and the specialty of this technique for structural study would be
emphasized. However, it is not intended to provide exhaustive enumeration, as the
coverage to such an extent cannot be contained within the purview of this only
article. Thus the Scope of this contribution is to appeal to beginners in Spectroscopic
Methods who would want to gain more specialized skill in NMR. Thus the entire
article has been made to be an elementary reading, at the same time and
appropriate places references have been included as superscript which gives a lead
LQWR WKH VSHFLDOLVWV¶ FRQVLGHUDWLRQV (YHU\ VHFWLRQ FRQVLVWV RI DOO HOHPHQWV LQ VXFK D
way that every succeeding section provides an elementary reading of further details
on the basis of the contents of the previous section. This style of organizing the
subject matter should specifically appeal to the experienced researchers and
specialists in various subjects, but not so well acquainted with the Nuclear Magnetic
Spectroscopic Technique. At the same time beginners can find this an easy reading,
and leading references have been included for the beginners to get a thorough
exposure to the details and practical inputs for handling the advances in the NMR
theory and experiments. A few of the figures have been made out to be examples
for learning the simulation techniques in spectroscopy. The References and
Suggested reading include important contributions of the some of the early original
investigators to the most recent updates on the Internet webpages and online service
facilities in NMR.
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ii
Preface
These presentations included in this volume (from the year 2006)
on small molecules related to biology and biological macro
molecules at the annual meetings of the Indian Biophysical
Society-IBS, and the Chemical Research Society of India-CRSI,
are mostly on the calculations of induced secondary fields using
classical magnetic dipole model; and by quantum mechanical
abinitio methods for comparison. Essentially the NMR shielding
parameter for proton nuclei, the chemical shift has been
calculated by the classical and QM methods on a variety of
biologically relevant small molecules. While the QM molecular
orbital calculations have been more or less a routine matter using
DFT formalism, B3LYP methods with Gaussian basis sets, the
purpose of these presentations have been to emphasize on the
importance of classical point dipole equations, firstly because the
classical equations appeal to the beginner’s ability to grasp the
implications of induced field variations based on the nature of
electronic structure around protons in the molecules.
Such types of classical appeal have been in existence since a long
time ever since H.M. McConnell showed that these classical
dipole field equations can be derived as special case from the
Quantum Mechanical equations for magnetic field shielding
parameter. But, since chemical researchers have been using the
scalar, orientation independent proton chemical shifts, the
iii
advantage of the full tensor form was not much investigated. As
the solid state NMR techniques became popular, experimental
measurements of anisotropic chemical shift values were possible
in several contexts. As can be seen in Annexure, for the possible
clarifications as quoted below, the full tensor form of the
chemical shift was used for the important result.
If the full tensor form of the induced fields can be calculated,
besides the fact that the entire orientation dependence of the
shielding becomes amenable for interpretation relating to the
molecular structure, the scalar isotropic value can be easily
calculated by taking the trace of the tensor value which is relevant
for solution studies. The aromatic ring current effects on proton
NMR had gained importance by that time in biological systems;
these ring current effects are mainly important because of their
orientation dependences. And, it was also to be pointed out to
students that classical equation can be used much simply with
even a pocket calculators in several contexts and for chemists the
implications are evident on the anisotropic induced field
distribution. The effort in these presentations have been to appeal
to beginners and to enable there indulgence on these types of
iv
calculations in their leisure hours to appreciate the potential of
full tensor forms in the context of structure determination by
NMR methods. The detailed documentation on these
presentations has been posted in the internet in the author’s
personal web domain, the internet space is owned by this author
by regularly renewed subscriptions. And these Web Page URLs
can be obtained from the links in the main domain top page:
http://www.ugc-inno-nehu.com/
The usual domain webpage naming format has been typically as
below for the conference events in the year 2015.
http://www.ugc-inno-nehu.com/events-2015.html
most of the yearly documentation has been made with such
format and within that page all the events for the corresponding
year (2015 in the above case) are included. An under stroke in
place of hyphen had been in use for the Web Page name-format
earlier days. Where ever it is necessary, the internet resource has
been cited in the texts of the presentation.
Prof. S. Aravamudhan
North Eastern Hill University
Dated:
The Shillong Saturday,
17 December 2016
CONFERENCE PRESENTATIONS
Of S.ARAVAMUDHAN
A Monograph of the Papers Presented by
Sankarampadi Aravamudhan
at Conferences, Symposia, Seminars & Workshops
These collected papers illustrate the use of MS OFFICE applications and
several software for QM Calculations, Simulations, and seeking trends in
calculated physical quantities so that research scholars can conveniently
spend the time at their desktop/Laptop PC units to learn and consolidate
their experiences with advanced, expensive workstation source programs
and software; the example in these has been from Biophysics in particular
induced fields/NMR chemical shift of small and macro molecules of
biological relevance. There are about three papers on the more general
aspects of education and scientific methods.
-2-
Index to the Contents
Chapter Title Page
Preface ii
01 2006-Postersheets-IBS2006 3
02 PosterSheets-IBS2007 29
03 2012-crsi-nsc14 52
04 2012-IBS2012 71
05 2013-ICETC2013 97
06 2013-sc-ic 171
07 2013-wcu-seminar-ppt-sti 193
08 AOP2013-FullArticle 215
09 2014-DBNTCE 238
10 2015-crsi-nsc17 256
11 2015-UKDe-NS-fa-F018-sa 272
Annexure 297
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Preface
The subject matter “MOLECULES TO MATERIALS AND TO
MOLECULAR FRAGMENTS” has its inception dating back to
year 1979 at the instance of the Research Paper:
“Pyromellitic Acid…….Proton Shielding”, S.Aravamudhan,
U.Haeberlen, H.Irngartinger and C.Krieger, Molecular Physics,
38, 241 (1979)”
As per the discussions in this paper, the situation was a question
of accounting for the deviations of principal directions of the
Proton shielding tensor from molecular symmetry requirements. It
was also possible to appropriately account for such deviations in
experimental findings by calculating intermolecular contributions
to shielding tensor, in a crustal lattice.
Since that time the topic envisaged as the title of this book could
take shape in steps from several incremental results; each step
only a little progress over the previous stage; the necessity for
such incremental study was due to the fact that it is only from
such an incremental result at a stage, it became evident as to
which aspect has to be looked into for the next stage. This
evolution from results on a physical quantity of a unit molecule in
a crystal lattice, to the role of bulk susceptibility contribution to
the proton shielding in the molecule is the trend described in this
volume. In the initial pages the chronological evolution of this
study and the trends of the results is indicated schematically for a
comprehension.
In the beginning the contribution at an International Conference
on “Molecules to Materials” is reproduced from the conference
proceedings. Then, the cases that became evident from the above
cited paper and which are unconventional to consider in text
books of solid state physics spilling over to classical
electrodynamics are pointed out as in this author’s publication in
Indian Journal of Physics, published (year 2005) as special issue
on the occasion of the symposium on Condensed Matter Physics.
This aspect of Molecules to Materials was covered in the several
contributions to the series of International Conference Alpine
Conference on SSNMR (Solid State NMR) held at Chamonix
Mont Blanc, France and the EUROMAR (the European
Conference on NMR for the Future). And, the poster presentation
contents at these conferences have been entirely reproduced in
this Volume-I of the book with this title. The aspect of “Materials
to Molecular Fragments” evolved by incremental results which
have been presented in the Annual Indian Science Congress
Sessions from the year 2014, the most recent being in the year
2017. The full paper submitted for consideration which contained
the materials actually presented at the oral presentations would be
included in the Volume – II of this title.
The present Volume-I is the third publication of this author by
Scholars Press. The first book was on “NMR as a tool for
Structure Determination”. The second book that followed was a
compilation with title “Conference Presentations of
S.Aravamudhan: A Monograph of Papers Presented”. This
compilation was essentially to emphasize the importance of
POINT DIPOLE APPROXIMATION and the possibility to
improvement on the validity criterion of this approximation.
In almost all contexts for the contents of these books it has been
this author’s methodology to document the findings at each stage
in the internet, which enabled a convenient retrieval at this
juncture when this author found the materials at this stage are
good enough to be published in printed form. Occasionally the
materials presented in the symposia and conferences could get the
attention of peer reviewed journals and the concerned editors have
referred to specific contribution in the conferences and invited
these materials to be published in their journals.
For the context of Internet publication, the actual URL containing
the relevant contribution has been well cited in the references in
these books. The webhosting services went through certain
updates of the webhosting features which could have rendered
some of the cited URLs un- displayable. And, most of the time an
alternate posting in a different web domain was possible which
are available as internet resources for retrieval.
During the course of the two previous Projects, the publication
procedure and the processing times at Scholars Press had been
convenient and timely assistance could be available whenever
required which made this compilation also to be processed
through Scholars Press for Publication.
I hope the materials contained in this book eventually get the due
attention for the importance of the methodology and the results,
benefitting the scientific community.
Dated: Prof. S. Aravamudhan
Sunday, 12 March 2017 Department of Chemistry
North Eastern Hill University
Shillong
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Pages 23-28
Pages 29-51
Pages 52-72
Pages 73-83
!)
Pages 84-85
Pages 86-102
Pages 103-123
Pages 124-130
A1.Envisaging Protocol of Procedure for Calculations on Materials to be
Applicable with Experimental Results from HR PMR Studies on Single Crystals
of Organic Molecules: pages 124-125
Excerpts from: http://saravamudhan.tripod.com/CSIR_ongoing.pdf
A2. Ibs-enumeration: The context in Biophysical studies for the bulk
susceptibility and materials: pages 126-130
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