Eduardo
M. Sproviero
(December
12, 2003)
Last
Name:
Sproviero
Name:
Eduardo Marcelo
Place
of Birth:
Buenos Aires, Argentina
Nationality: Argentinean
Marital
Status:
Married
Home
Address:
1275 Chapel
St, Apt 8. New Haven, CT 06511, USA.
Phone:
(203)432-5911
Work
Address: Department
of Chemistry, School of Arts and Sciences, Yale University. 225 Prospect
Street P.O. Box 208107, New Haven, CT 06520-8107, USA.
Phone:
(203)432-5911. Fax: (203)432-6144
E-mail:
eduardo.sproviero@yale.edu
.
Educational History
-PhD
(Physics): University of Buenos Aires (Study
of conformational and structural effects inmolecules.
Development of methods based on orbital interactions for analyzing their
electronic mechanisms).
-University
Degree (Physics): Licenciado in Physical Sciences from School of
Exact and Natural Sciences, University of Buenos Aires (Mater's
work: Theoretical analysis
of internal mobility in steroidal hormones) (Equivalence:
U.S. Master in Physics).
-High
School Degree: Bachiller in Commercial Sciences.
.
Post Graduate Courses
·Determination
of Three-dimensional Structure and Rotational Dynamics of Proteins in Solution
using Nuclear Magnetic Resonance:
General techniques related with protein NMR, focused on practical applications.
·Chemical
Aspects of Environmental Pollution:
A general course that covered the subjects of chemical and physical pollution,
their sources and ways of treatment. 120 hours.
·Molecular
Modeling. Structure and Dynamic:
Computational techniques related with molecular dynamics, Monte Carlo,
etc., with emphasis in biological applications. The course also included
a physical study of the structure of water and synthetic liposomes. 120
hours.
·Molecular
Modeling:
Usage of general molecular modeling software: Hyperchem, and PCMODEL, and
the theoretical backgroundthat
supports them, such as molecular mechanics force fields, and quantum mechanics
(semiempirical and ab-initio) methods. 72 hours.
·Nuclear
Magnetic Resonance:
A general view of the subject of Nuclear Magnetic Resonance (including
solids) with emphasis in two dimensional spectroscopy (analysis of the
most useful sequences and chart interpretation). 30 hours.
·Molecular
Physics 1 (Theoretical Nuclear Magnetic Resonance).
Theoretical background of the NMR phenomenon especially focused on the
calculation of coupling constants and their analysis in terms of contributions
from localized orbitals in the propagator polarization approach. 120 hours.
·General
and Inorganic Chemistry I ?A?:
The usual first university course in Chemistry, based on textbooks such
as Mahan's University Chemistry or Gladstone's Principles of
Physical Chemistry.
·General
and Inorganic Chemistry II: The
usual second university course in Chemistry, based on textbooks such as
Mahan's
General and Inorganic Chemistry.
·Introduction
to Gaussian. Theory and Practice:
A courseon the operation of the
Gaussian suite of programs. Organized by Gaussian Inc. and Silicon Graphics
Computer Systems.
·Structure
of Matter: Atoms and Molecules: A
course focused on modern ab initio approaches to the calculation
of the electronic structure and properties of molecules. 72 hours.
·Course
of Operation
of Nuclear Magnetic Resonance spectrometers Varian XL-100 (100 MHz) and
Bruker AC 200 (200 MHz).
·Organic
Chemistry I: The
usual first university course in Organic Chemistry, based on textbooks
such as Fessenden or Mc Murry's
Organic Chemistry.
.
Teaching Positions
Position:
Teaching Assistant.
Department
of Physics, School of Exact and Natural Sciences, University of Buenos
Aires.
-Period:
Since August 1990 until now.
-Signatures:
Structure
of Matter 3 (Advanced Electronic Structure applied to Atoms and Molecules,
Quantum Chemistry).
Physics
4: Quantum Physics and Thermodynamics.
Laboratory
2: Geometrical and Physical Optics, and Mechanical Waves (Instrumental
aspect)
Physics
2: Electricity and Magnetism.
Department
of Organic Chemistry, School of Exact and Natural Sciences, University
of Buenos Aires.
-Period:
March 2000 - March 2001.
-Signatures:
Organic
Chemistry 1:
Spectroscopic techniques in Organic Chemistry.
.
Honors and Awards
-Fellowship
Grant for undergraduate students from the University of Buenos Aires
Period:
Since September 1, 1991 to September 30, 1993.
Subject:
Theoretical study about deformation energies and flexibility of the
steroid nucleus of corticoid hormones.
Directors:
Rubén H. Contreras and Gerardo Burton (senior scientists and leading
professors at FCEN, UBA).
Place
of work: Departments of Physics and Organic Chemistry, FCEN, UBA.
Dedication:
20 hours a weak
-Fellowship
Grant for graduate students from the University of Buenos Aires
Period:
Since October 1, 1993 to February 28, 1997.
Subject:
Theoretical and experimental study of the flexibility of steroidal hormones
and synthetic analogues.
Director:
Gerardo Burton.
Place
of work: Department of Organic Chemistry, FCEN, UBA.
Dedication:
45 hours a weak
-Fellowship
Grant for graduate student from the University of Buenos Aires
Period:
Since March 1, 1997 to August 31, 1999.
Subject:
Analysis of structure, flexibility and electronic topology of organic
compounds.
Director:
Gerardo Burton.
Place
of work: Department of Organic Chemistry, FCEN, UBA.
Dedication:
45 hours a weak
-Fellowship
Grant
from the Fondo para el Mejoramiento de la Calidad Universitaria (FOMEC).
Period:
From September 1 to November 30, 1998.
Directors:
Professor Ernesto Diez Villanueva (Autonomous University of Madrid, Spain)
and Professor Angel Luis Esteban Elum (University of Alicante, Spain).
Place:
Department of Physical Chemistry, School of Sciences, University of Alicante,
Alicante (Spain).
Subject:
Theoretical and experimental study of the tautomerism in diazines using
Nuclear Magnetic Resonance methods. Their correlation with structural and
electronic properties using the molecular topology formalism of Bader (AIM)
and the natural bond orbital methodology of Weinhold (NBO) .
.
Research
Undergraduate
activities:
During the period 1988-1990 I have made research in the Laboratory of Solids,
Department of Physics, FCEN, UBA. During this period we designed, constructed
and made run a non contact temperature detector. We had to design and construct
some electronic circuits and we used infrared detectors (Pb S). There is
a report about this work which describes the device and its construction.
Equivalent
Master Work:
Since March 1991 to May 1995 I have worked in a interdisciplinary project
between the departments of Organic Chemistry and Physics, FCEN ,UBA. The
goal of this work was the study of intramolecular flexibility in steroid
hormone analogues and the development of internal geometry paramers.1,2
During this period we developed some analytical techniques like intramolecular
flexibility parameters and we use some known ones like normal mode analysis,
molecular dynamics, molecular modeling, calculation of dipole-dipole longitudinal
relaxation times, coupling constants and internal correlation constants
(the last three in the frame of the NMR technique). I developed all the
computational programs needed for the application of these formalisms to
the molecular systems of interest.
PhD
activities
(1995-2003): A scheme derived from the NBO formalism of localized orbitals
was developed, in which the intramolecular
interactions are interpreted as interactions between orbitals. The contribution
of orbital interactions to any molecular property is evaluated through
a perturbative type analysis. This decomposition allows interpreting the
way in which a change in a region of the molecule is transmitted to other
parts and determines the variation of any property. Several applications
were made that include the study of how changes in molecular geometry or
the addition of substituents modify, by means of molecular orbital interactions,
several nuclear magnetic resonance parameters.4-6, 8,9 As an
alternative to the previous analysis, a descriptor based on a generalization
of the electronic charge density that includes canonical vacant orbitals
was developed.7 This descriptor allows analyzing stereoelectronic
interactions in direct form or through parameters associated with the charge
density.
The
combined application of the effect of orbital interactions on molecular
properties and of the latter on macroscopic properties can be used to individualize
which are the intramolecular interactions that determine a particular macroscopic
response. Oriented to the study of the biological activity, the method
of the polarization propagator (that allows evaluating of orbital contributions
to molecular properties) was combined with the GAPT scheme of partitioning
of molecular properties into atomic contributions (usually important to
study biological effects), at RPA-INDO level. In addition, parameters of
intramolecular geometry and flexibility were identified, and were used
to interpret
the biological activity of steroidal compounds.10
The results of these studies gave rise to publications (published and in
preparation) included in item C and presentations included in item G.
The
results of this work has been published and reported therein (see Publications,
Reports and Presentations).
.
Skills
My
Ph.D. research work involved mainly the application and modification of
molecular physics techniques to organic chemistry molecules, with the aim
of studying chemical properties and analyzing biological problems. During
the last years I studied several NMR parameters in organic molecules and
their relation with stereoelectronic properties. I also developed a method
related with NBO localized orbitals to evaluate quantitatively which is
the effect of selected intra/inter-molecular interactions (delocalization,
steric and electrostatic) over molecular properties, e.g. atomic
charges, NMR coupling constants, NMR shieldings, etc. (this method could
be applied also to all molecular properties that depend on molecular orbitals,
either in the DFT or HF context). I have worked too in a formalism that
include the space spanned by the manifold of vacant orbitals to study properties
that involve these kind of orbitals, like hyperconjugation, anomeric effect,
etc. I also have some experience in molecular dynamics simulations of small
molecules, harmonic dynamics, evaluation of dynamical NMR parameters (T1,
T2) (included in the master's work), reaction mechanisms in compounds that
include lithium, etc. I have a good experience in FORTRAN source codes
as I write several in-house computational programs. I also have experience
with UNIX systems, and Windows platforms.
. References
.
Publications
In
preparation:
.
Reports
PhD
thesis:Study
of conformational and structural effects inmolecules.
Development of methods based on orbital interactions for analyzing their
electronic mechanisms.
Master's
work:Theoretical
analysis of internal mobility in steroidal hormones
Undergraduate
work:Non
contact temperature detector
.
Presentations
-Ozone-water
clusters: NBO analysis of stereoeletronic interactions.Eduardo
M. Sproviero,
Devon M. M. Philip, Sergio D. Dalosto, and Victor S. Batista.
227th
ACS National Meeting, American Chemical Society, Anaheim, CA, March 28-April
1, 2004.
-Study
of substitutents effects by means of electronic delocalizations. Its relation
with Hammett parameters.Eduardo
M. Sproviero
and Gerardo Burton
XIV
Argentine Symposium of Organic Chemistry, Argentine Research Society in
Organic Chemistry (SAIQO), Rosario, Argentine, November 9-12, 2003.
-Decomposition
of molecular properties in terms of interactions between NBO orbitals.
Eduardo M.
Sproviero and Gerardo Burton
88aArgentine
Symposium of Phsysics, Argentine Physical Society (AFA). September
22-25, 2003. San Carlos de Bariloche. Argentine.
-How
interactions between orbitals contribute to molecular properties.
Eduardo M. Sproviero, Rubén H. Contreras and Gerardo Burton.
College
on Biophysics: From Molecular Genetics to Structural Biology,
Abdus Salam International Centre for Theoretical Physics, Miramare Trieste,
Italy, October 1-12, 2001.
-Electronic
delocalizations in substituted uracils. Their relation with 17O
chemical shifts and other related properties.
Eduardo M. Sproviero, Rubén H. Contreras and Gerardo Burton.
XII
Argentine Symposium of Physical Chemistry and Inorganic Chemistry. Argentine
Research Society in Physical Chemistry, San
Martín de Los Andes, Neuquén, Argentine, April 23-27, 2001.
-Stereoelectronic
contributions to 1H-1H coupling constants.
Eduardo M. Sproviero, Rubén H. Contreras and Gerardo Burton.
XII
Argentine Symposium of Organic Chemistry "Dr. Eduardo Guerreiro", Argentine
Research Society in Organic Chemistry (SAIQO), Los Cocos, Córdoba,
Argentine, November 14-17, 1999.
-17O
Nuclear magnetic shieldings and electronic delocalizations. Theoretical
study of their angular dependence in carbonyls.
Eduardo M. Sproviero, Gerardo Burton and Rubén H. Contreras.
83°
Argentine Symposium of Phsysics, Argentine Physical Society (AFA), September
21-25, 1998.
-Stereoelectronic
interaction contributions to four bond coupling constants.
Eduardo M. Sproviero, Rubén H. Contreras and Gerardo Burton.
XI
Argentine Symposium of Organic Chemistry, Argentine Research Society in
Organic Chemistry (SAIQO), Villa Giardino, Córdoba, November 16-19,
1997.
-Intramolecular
interactions that affect the Karplus curve.
Eduardo M. Sproviero, Gerardo Burton, Claudia G. Giribet, Rubén
H. Contreras and Nélida M. Peruchena.
82°
Argentine Symposium of Phsysics, Argentine Physical Society (AFA), Complejo
Ferial San Luis, San Luis, September 21-26, 1997.
-Structural
analysis, intramolecular flexibility analysis, and electronic topology
of organic compounds.
Eduardo M. Sproviero and Gerardo Burton.
Meeting
of Grant's Honorees from University of Buenos Aires, September 23-25, 1997,
Escuela Superior de Comercio ?Carlos Pellegrini?, UBA.
-Topological
analysis of stereoelectronic interactions.
Eduardo M. Sproviero, Gerardo Burton and Rubén H. Contreras.
Structural
and Mechanistic Organic Chemistry, University of Georgia, Athens, Georgia,
United States, June 3-7, 1997.
-Topological
study of intramolecular interactions that involve virtual orbitals.
Eduardo M. Sproviero, Gerardo Burton and Rubén H. Contreras.
81°
Argentine Symposium of Phsysics, Argentine Physical Society (AFA), Tandil,
Buenos Aires, September 16-20, 1996.
-Theoretical
and experimental studies of the molecular flexibility of steroidal hormones
and synthetic analogues.
Eduardo M. Sproviero and Gerardo Burton.
Meeting
of Grant's Honorees from University of Buenos Aires, November 28 to December
1, 1995, Facultad de Derecho, UBA.
-Partition
of molecular properties into atomic contributions within the Green function
formalism.
Eduardo M. Sproviero and Gerardo Burton.
80°
Argentine Symposium of Phsysics, Argentine Physical Society (AFA), San
Carlos de Bariloche, Río Negro, October 2-6, 1995.
-RPA-AM1
theoretical calculation of 2J(Sn-Sn)
couplings: several factors that affect them.
E. Botek, S. Gomez, E. Sproviero. 80° Argentine Symposium of Phsysics,
Argentine Physical Society (AFA), San Carlos de Bariloche, Río Negro,
October 2-6, 1995.
-Conformational
interconversion of D4-3-cetosteroids.
Calculation of the intrinsic reaction coordinate.
Eduardo M. Sproviero and Gerardo Burton.
X
Argentine Symposium of Organic Chemistry, Argentine Research Society in
Organic Chemistry (SAIQO), Los Cocos, Córdoba, Argentine, November
12-15, 1995.
-Atomic
Polar Tensors in the polarization propagator Approach. Applications to
atomic properties.
Eduardo M. Sproviero and Gerardo Burton.
XX
Argentine Symposium of Chemistry. Argentine Chemistry Association. Córdoba,
Argentine, November 14 to 18, 1994.
-Theoretical
and Experimental Study about flexibility of steroid hormones and synthetic
analogues.
Eduardo M. Sproviero and Gerardo Burton.
Meeting
of Grant's Honorees from University of Buenos Aires, October 4-7, 1994.
-1)Intramolecular
flexibility parameters in the model free approach.
Eduardo M. Sproviero and Gerardo Burton.
2)Modified
pregnanes conformations analyzed by 2D-NMR and semiempirical methods.
Andrés Ferrara, Eduardo M. Sproviero and Gerardo Burton.
IX
Argentine Symposium of Organic Chemistry, Argentine Research Society in
Organic Chemistry.
-Theoretical
and Experimental Study of the flexibility of steroid hormones and synthetic
analogues.
Eduardo M. Sproviero and Gerardo Burton.
Meeting
of Grant's Honorees from University de Buenos Aires, October 4-7, 1993.
-Harmonic
analysis of internal flexibility in Steroid hormone analogues.
Eduardo M. Sproviero and Gerardo Burton.
VIII
Argentine Symposium of Physical Chemistry.
-Theoretical
Study about deformation energies and flexibility of the steroid nucleus
in hormones with corticoid action.
Eduardo M. Sproviero and Gerardo Burton.
Meeting
of Grant's Honorees from University of Buenos Aires, October 26-28, 1992.
-Theoretical
and computational analysis of internal mobility in steroid hormone analogues.
Eduardo M. Sproviero y Gerardo Burton.
Third
academic and technological meeting, IBM of Argentine. University of La
Plata, La Plata, Buenos Aires, September 23-25, 1992. This work was nominee
among the ten better works in the event.
-Theoretical
Study of deformation energies and flexibility of the steroid nucleus in
hormones with corticoid action.
Eduardo M. Sproviero and Gerardo Burton.
Meeting
of Grant's Honorees from University of Buenos Aires, October 28-30, 1991.
-Theoretical
study of conformational flexibility in steroidal hormone analogues.
Eduardo M. Sproviero and Gerardo Burton.
VIII
Argentine Symposium of Organic Chemistry, Argentine Research Society in
Organic Chemistry (SAIQO). Huerta Grande, Córdoba, Argentine, November
6-8, 1991.
. Professional
Activities
-System
manager of the computational network of the Organic Chemistry Department,
FCEN, UBA, since September 1999 until now.
. Refereeing
-Journal:
Anales
de la Asociación Química Argentina.
. Membership in Professional Societies
-Argentine
Physical Society (AFA).
-Argentine
Research Society in Organic Chemistry (SAIQO).
-American
Chemical Society (ACS).
.
Languages
-English:
Reading, writing and conversation.
-French:
Reading.