Magdolna Hargittai Research Articles

New York Scientific: A Culture of Inquiry, Knowledge, and Learning by István Hargittai and Magdolna Hargittai

New York Scientific: A Culture of Inquiry, Knowledge, and Learning by István Hargittai and Magdolna Hargittai

Women overlooked for Nobel honors

“The Nobel Prize is the most prestigious recognition a scientist can have,” according to Magdolna Hargittai of Budapest University of Technology & Economics. “It’s also the prize that is best known and appreciated by the general public.” Therefore, many have lamented over the years the dearth of women on the list of science Nobel winners. Speaking at last month’s ACS national meeting in Washington, D.C., Hargittai noted that only 17 women have ever won Nobel Prizes in chemistry, physics, and physiology or medicine. Marie Curie, who won chemistry and physics Nobels, her daughter Irene Joliot-Curie, Dorothy Crowfoot Hodgkin, and Ada E. Yonath are the only women among the 175 chemistry Nobel winners. Physics counts just two women among its 204 awardees, and physiology or medicine has had only 12 female laureates out of 211. These 17 women represent about 3% of the total number of science awardees since the Nobels

Introduction: Magdolna Hargittai—Scientist

This special issue of Structural Chemistry is a collection of papers in honor of Magdolna Hargittai (Magdi) on the occasion of her 70th birthday. When choosing the title of this Introduction we were hesitating whether to specify Magdi as a ‘‘Structural chemist,’’ an ‘‘Inorganic chemist,’’ or a ‘‘Woman chemist’’ as each of the attributes would be incomplete, because it would neglect her activities in the field of Symmetry, or the highly interesting Science History/Sociology. To describe all of these activities, the label ‘‘Scientist’’ remained as a singular choice, considered in the broadest sense. A detailed description of the most important achievements of Magdi is described in Istvan Hargittai’s paper: ‘‘Magdolna Hargittai’s Inorganic Structures,’’ so they will not be repeated here. The number of manuscripts received has exceeded our expectations, and this is a tribute to the outstanding and broad activities of Magdi. The broad scope of the contributions extending beyond the usual scope of this journal is especially valuable: While all of them are related to structural chemistry, some of them are particularly oriented to biology or physics. The most popular tools applied are gas electron diffraction and quantum chemical calculations, keeping with the main activities of Magdi. The inclusion of spectroscopic methods (microwave, IR, Raman, and NMR), X-ray crystallography, and bioand thermoanalytical methods guaranteed the comprehensive information for the chemical and biological systems investigated. Among the papers, there are review articles and some directly relevant to the works of Magdi, covering also personal aspects. Many of the authors are former students or co-workers (including the guest editors), and certainly many friends and colleagues from the broad field of structural chemistry. The contributing authors come from 12 countries and four continents. We are delighted that the authors range from Ph.D. students to the most experienced senior scientists of international reputation. This indicates that the achievements of Magdi are attracting not only current interest, but the effect of her works will be long lasting on the scientific community. We hope that Magdi will be pleased that among the authors and especially also among the corresponding authors there are many women scientists. In this respect, it is noteworthy that the underrepresentation of women among the leading scientists is often attributed to the time-consuming role of the woman in the family. Clearly, the harmonization of the family life with the scientific career is an issue, but Magdi has provided a brilliant example of how to manage it. The guest editors share their personal experience, extrapolating Magdi’s careful attention to the development of their own children, indicating that an internationally renowned scientist can still find the necessary time and energy for the human aspects of life, which are of utmost importance in raising a family. Together with the many contributors of this collected issue, we wish Magdi good health, a lot of interesting experience with science, colleagues, family, and grandchildren. & Laszlo Nyulaszi nyulaszi@mail.bme.hu

Effect of vibronic interactions on molecular structures determined by gas electron diffraction

This paper reviews advances of modern gas electron diffraction (GED) method combined with high-resolution spectroscopy and quantum-chemical calculations in studies of the impact of vibronic interactions in free molecules on their structures and nuclear dynamics. Some recently developed approaches to the electron diffraction data interpretation, based on direct incorporation of the adiabatic potential energy surface (APES) parameters to the diffraction intensity, are described. It is suggested that by using the proposed approaches, it is possible to develop a common “language” with spectroscopy and computation methods. In this way, complementary data of different experimental and computational methods can be directly combined for solving problems of the molecular structure and its dynamics. The possibility to evaluate some important parameters of the APES–vibronic interaction constants from electron diffraction intensities in solving the inverse GED problem is demonstrated on several examples. This approach makes it possible to get the proper symmetry of the molecule and the Euclidian relations between internuclear distances in the framework of the APES. With increasing accuracy of the electron diffraction intensities and the development of the theoretical background of electron scattering and data interpretation, it has become possible to investigate complex nuclear dynamics in vibronic systems by the GED method. Magdolna Hargittai and her associates have demonstrated the presence and importance of the Jahn–Teller, Renner–Teller, and pseudo-Jahn–Teller effects in gaseous metal halide molecules, and they are quoted in this paper. Results of other research groups are also included in the discussion.

IR spectra of nitrobenzene and nitrobenzene-15N in the gas phase, ab initio analysis of vibrational spectra and reliable force fields of nitrobenzene and 1,3,5-trinitrobenzene. Investigation of equilibrium geometry and internal rotation in these simplest aromatic nitro compounds with one and three rotors by means of electron diffraction, spectroscopic, and quantum chemistry data

The IR spectra of gaseous nitrobenzene (NB) and its 15N isotopomer have been obtained in the frequency range of 3500–250 cm−1, and the far-IR spectra of their solutions and the NB neat liquid sample have been recorded in the range of 600–30 cm−1. A detailed description of the spectra of NB and 1,3,5-trinitrobenzene (sym-TNB) and their isotopomers has been accomplished using the force fields calculated at the MP2(full)/aug-cc-pVTZ and MP2(full)/cc-pVTZ levels. Transferability of the refined scale factors for the calculated force constants obtained by the Pulay technique has been used to provide evidence for validity of both interpreting the NB and sym-TNB spectra and refining the calculated force fields. The direct and inverse spectral problems have been solved by variational technique to determine torsional energy levels and refine the potential function by optimizing the V k coefficients in its Fourier series expansion. The height of the MP2(full) barrier to internal rotation has been reduced from 5.5 to 4.5 kcal/mol due to extension of the used basis set from 6-31(d,p) to aug-cc-pVTZ. The method of joint dynamic structural analysis of the GED, MW, and vibrational spectroscopy, and ab initio data in terms of the PES parameters have been applied to investigation of equilibrium geometry and internal rotation in the nonrigid NB and sym-TNB molecules having one and three coupled internal rotors, respectively. The experimental r e-parameter values of both molecules (C 2v and D 3h point group symmetries) are in agreement with those obtained by ab initio calculations. This paper is dedicated to Professor Magdolna Hargittai on the occasion of her 70th birthday.

Magdolna Hargittai’s inorganic structures

This anniversary article offered to Magdolna Hargittai aims to illuminate a variety of mainly metal halide molecular structures that have peculiarities making their investigation more challenging and rewarding than routine structure determination. Her activities extend beyond structural chemistry.

Credit where credit's due?

It is often said that physicist Chien-Shiung Wu, who was born 100 years ago, should have received a share in the 1957 Nobel Prize for Physics but missed out as a result of gender discrimination. Magdolna Hargittai investigates the truth of the matter.

Candid Science VI. More Conversations with Famous Scientists. Edited by István Hargittai and Magdolna Hargittai.

Candid Science VI. More Conversations with Famous Scientists. Edited by István Hargittai and Magdolna Hargittai.

MicroReviews by the Book Review Editor: Candid Science IV: Conversations with Famous Physicists: Magdolna Hargittai & István Hargittai

First Page

Candid Science IV. Conversations with Famous Physicists. By Magdolna Hargittai and István Hargittai.

Candid Science IV. Conversations with Famous Physicists. By Magdolna Hargittai and István Hargittai.

Symmetry Through the Eyes of a Chemist. 2nd ed. By István Hargittai and Magdolna Hargittai. Plenum Press: New York. 1995. 469 + xii pp. No price included. ISBN 0-306-44851-3 hdbk, 0-306-44852-1 pbk.

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTSymmetry Through the Eyes of a Chemist. 2nd ed. By István Hargittai and Magdolna Hargittai. Plenum Press: New York. 1995. 469 + xii pp. No price included. ISBN 0-306-44851-3 hdbk, 0-306-44852-1 pbk.View Author Information Monsanto CompanyCite this: J. Chem. Inf. Comput. Sci. 1996, 36, 5, 1050Publication Date (Web):September 24, 1996Publication History Published online24 September 1996Published inissue 1 January 1996https://doi.org/10.1021/ci960422lCopyright © 1996 American Chemical SocietyRIGHTS & PERMISSIONSArticle Views48Altmetric-Citations-LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InReddit Read OnlinePDF (29 KB) SUBJECTS:Carbon nanomaterials,Group theory,Materials,Mathematical methods,Nanospheres Get e-Alerts