Archive for November 2010

Hot Topics VOA


Dear Researchers,

As the VOA field expands, periodically we
will be featuring papers published in the field.

Recent Published VOA Papers

Absolute configuration reassignment of two chromanes from Peperomia obtusifolia (Piperaceae) using VCD and DFT calculations
João Marcos Batista Jr. a,e, Andrea N. L. Batista a, Daniel Rinaldo a, Wagner Vilegas a, Quezia B. Cass b, Vanderlan S. Bolzani a, Massuo J. Kato c, Silvia N. López a,d, Maysa Furlan a, Laurence A. Nafie e*
a Instituto de Química, Departamento de Química Orgânica, UNESP, Univ Estadual Paulista, C.P. 355, 14800-900, Araraquara, SP, Brazil
b Departamento de Química, Universidade Federal de São Carlos, UFSCar, C.P. 676, 13565-905, São Carlos, SP, Brazil
c Instituto de Química, Universidade de São Paulo, USP, Prof. Lineu Prestes 748 b 11 T, São Paulo, SP, Brazil
d Farmacognosia, Facultad de Ciencias Bioquímicas y Farmacéuticas, Universidad Nacional de Rosario, Suipacha 531, S2002LRK, Rosario, Argentina
e Department of Chemistry, 1-014CST, Syracuse University, Syracuse, NY 13244-4100, USA
Tetrahedron: Asymmetry 21 (2010) 2402-2407
DOI: 10.1016/j.tetasy.2010.09.004
Direct observation and pH control of reversed supramolecular chirality in insulin fibrils by vibrational circular dichroism
Dmitry Kurouski,bRosina A. Lombardi,aRina K. Dukor,cIgor K. Lednev*band
Laurence A. Nafie*ac
a Department of Chemistry, Syracuse University, Syracuse, New York,13244, USA. E-mail:
b Department of Chemistry, University at Albany, SUNY, 1400 Washington Ave., Albany, NY 12222, USA. E-mail:
c BioTools, Inc., 17546 Bee Line Hwy, Jupiter, Florida, 33458, USA. E-mail:
Chem. Commun., 2010, 46, 7154-7156
DOI: 10.1039/c0cc02423f
Chirality transition in the epoxidation of (_)-a-pinene and successive hydrolysis studied by Raman optical activity and DFT
Shi Qiu,abGuanna Li,abPeng Liu, abChanghao Wang, abZhaochi Feng* aand
Can Li*a
a State Key Laboratory of Catalysis, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, 116023, China. E-mail:,; Fax: +86-411-84694447; Tel: +86-411-84379303, +86-411-84379070
b Graduate University of Chinese Academy of Sciences, Beijing, 100049, China
Phys. Chem. Chem. Phys., 2010, 12, 3005-3013
DOI: 10.1039/b919993d
Vibrational Circular Dichroism of Adsorbed Molecules: BINAS on Gold Nanoparticles
Cyrille Gautierand Thomas Buürgi*
Institut de Physique, Laboratoire de Chimie Physique des Surfaces, UniVersité de Neuchâtel, Rue Emile-Argand
11, 2009 Neuchâtel, Switzerland, and Physikalisch-Chemisches Institut, Ruprecht-Karls-UniVersität Heidelberg,
Im Neuenheimer Feld 253, 69120 Heidelberg, Germany
J. Phys. Chem. C 2010, 114, 15897-15902
DOI: 10.1021/jp910800m
Theoretical Raman Optical Activity Study of the β Domain of Rat Metallothionein
Sandra Luber and Markus Reiher*
Laboratorium für Physikalische Chemie, ETH Zürich, Wolfgang-Pauli-Str. 10, CH-8093 Zürich, Switzerland
J. Phys. Chem. B 2010, 114, 1057-1063
DOI: 10.1021/jp909483q
Directly Probing the Racemization of Imidazolines by Vibrational Circular Dichroism: Kinetics and Mechanism
Shengli Ma, Carl A. Busacca, Keith R. Fandrick, Teresa Bartholomeyzik,
Nizar Haddad, Sherry Shen, Heewon Lee, Anjan Saha, Nathan Yee,
Chris Senanayake, and Nelu Grinberg*
Department of Chemical DeVelopment, Boehringer Ingelheim Pharmaceuticals, Inc.,
Ridgefield, Connecticut 06877
Org. Lett., Vol. 12, No. 12, 2010
DOI: 10.1021/ol100734t
Side Chain and Flexibility Contributions to the Raman Optical Activity Spectra of a Model Cyclic Hexapeptide
Jana Hudecová,Josef Kapitán,Vladimír Baumruk,Robert P. Hammer,
Timothy A. Keiderling,*and Petr Bouř*
Institute of Organic Chemistry and Biochemistry, Academy of Sciences, FlemingoVo nám. 2,
Prague 6, 16610, Czech Republic, Institute of Physics, Charles UniVersity, Ke KarloVu 5, 12116, Prague 2,
Czech Republic, Department of Chemistry, Louisiana State UniVersity, 232 Choppin Hall, Baton Rouge,
Louisiana 70803-1804, and Department of Chemistry, UniVersity of Illinois at Chicago, 845 West Taylor Street, Chicago Illinois 60607-7061
J. Phys. Chem. A 2010, 114, 7642-7651
DOI: 10.1021/jp104744a
Determining the structure of α-phenylethyl isocyanide in chloroform by VCD spectroscopy and DFT calculations-simple case or challenge
Christian Merten,* Marc Amkreutz and Andreas Hartwig
Fraunhofer Institute for Manufacturing Technology and Applied
Materials Research (IFAM), Wiener Strasse 12, 28359 Bremen,
Fax: +49 421 2246 430; Tel: +49 421 2246 515
Phys. Chem. Chem. Phys., 2010, 12, 11635-11641
DOI: 10.1039/c004009f



Ec2 News

to our partner EC2 on a very successful hands-on
Workshop on Vibrational Circular Dichroism!
(May 2012)

Find out more about EC2 The European Centre for Chirality

View the EC2 Brochure:

Ec2 Brochure 1
Ec2 Brochure 2



Hot Topics VOA

HotTopics in VOA - HEADER

Dear Researchers,

As the VOA field expands, we will be featuring
papers published in the field periodically.

Recent Published VOA Papers

Vibrational optical activity

Laurence D. Barron a,*, A. David Buckingham b

a Department of Chemistry, University of Glasgow, Glasgow G12 8QQ, UK

b Department of Chemistry, University of Cambridge, Cambridge CB2 1EW, UK

Chemical Physics Letters 492 (2010) 199-213


A novel computational method for comparing vibrational

circular dichroism spectra

Jian Shen, Chengyue Zhu, Stephan Reiling, Roy Vaz

Chemical and Analytical Science, Sanofi Aventis Inc., 1041 Route 202-206, Bridgewater, NJ 08807, USA

Spectrochimica Acta Part A 76 (2010) 418-422


Absolute configuration of tropane alkaloids from Schizanthus

species by vibrational circular dichroism

Matías Reina a, Eleuterio Burgueño-Tapia b, María A. Bucio c, Pedro Joseph-Nathan c

a Instituto de Productos Naturales y Agrobiología (IPNA), CSIC, La Laguna, Tenerife, Spain

b Departamento de Química Orgánica, Escuela Nacional de Ciencias Biológicas, Instituto Politécnico Nacional,

Prolongación de Carpio y Plan de  Ayala, Col. Santo Tomás, México, D.F., 11340, Mexico

c Departamento de Química, Centro de Investigación y de Estudios Avanzados del Instituto Politécnico

Nacional, Apartado 14-740, México, D.F., 07000, Mexico

Phytochemistry 71 (2010) 810-815


Conformations of Phenylalanine in the Tripeptides AFA and

GFG Probed by Combining MD Simulations with NMR, FTIR,

Polarized  Raman, and VCD Spectroscopy

Silvia Pizzanelli* a b, Claudia Forte a b, Susanna Montia b, Giorgia Zandomeneghi, c

Andrew Hagarman a b, Thomas J. Measey a b, and Reinhard Schweitzer-Stenner a b

Istituto per i Processi Chimico Fisici, Consiglio Nazionale delle Ricerche, Area della Ricerca di Pisa, Via G. Moruzzi, 1 56124

Pisa, Italy,  Department of Chemistry, Drexel UniVersity, 3141 Chestnut Street, Philadelphia, PennsylVania 19104, and

Laboratory of Physical Chemistry, ETH-Zurich, Wolfgang-Pauli-Strasse 10, CH-8093 Zurich, Switzerland

a Area della Ricerca di Pisa,  bDrexel University,  cETH-Zurich
J. Phys. Chem. B 2010, 114, 3965-3978

doi: 10.1021/jp907502n

Conformational analysis and vibrational circular dichroism

study of  a chiral metallocene catalyst

Christian Merten *, Marc Amkreutz, Andreas Hartwig

Fraunhofer Institute for Manufacturing Technology and Applied Materials Research (IFAM), Wiener Strasse 12, 28359

Bremen, Germany

Journal of Molecular Structure 970 (2010) 101-105