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From Spectroscopic Insights to Structural Wonders: A Theme Issue Dedicated to Professor Jaan Laane

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Molecular Structure".

Deadline for manuscript submissions: 28 February 2025 | Viewed by 2069

Special Issue Editors


E-Mail Website1 Website2
Guest Editor
1. Department of Chemistry, Coimbra Chemistry Center, University of Coimbra, Coimbra, Portugal
2. Faculty of Sciences & Letters, Department of Physics, Istanbul Kultur University, Istanbul, Turkey
Interests: photochemistry; molecular cryo- and biospectroscopy; quantum chemistry; molecular structure; photophysics; chemometrics
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Special Issue Information

Dear Colleagues,

This Special Issue of Molecules is dedicated to Professor Jaan Laane for his contributions to the field of Spectroscopy.

Jaan Laane was born in Estonia on 20 June 1942. When he was two years old, he and his family fled from the Soviets, winding up in a displaced persons camp near Augsburg, Germany. In 1949, the family immigrated to the USA, settling soon in the small town of Polo, Illinois.  After graduating from high school, where he was class valedictorian, Laane attended the University of Illinois (Urbana) as an Alfred P. Sloan National Scholar and as a James Scholar. He graduated with Highest Distinction in Chemistry in 1964 and received the Kendall Award as the top senior chemistry major. As an undergraduate, he worked for three years under Professor Theodore L. Brown carrying out experiments in infrared spectroscopy and organotin synthesis. Following his first of three summers working at Los Alamos Scientific Laboratory (with Llewelyn Jones), he began graduate work at MIT as a National Science Foundation and Woodrow Wilson Fellow. Working in the laboratory of Professor Richard C. Lord, and also under the guidance of Professor Dietman Seyferth for organosilicon synthesis, Laane synthesized silacyclobutane and several other new compounds and studied their vibrational spectra. He wrote an original computer program to accurately calculate the quantum energy levels for ring-puckering vibrations with quartic/quadradic potential functions. He received his Ph.D. in 1967, along with the Kodak Award as the top graduate student in the chemistry department at MIT.

Following a year at Tufts University, Laane moved to Texas A&M University where he soon was promoted to Associate Professor (1972) and Full Professor (1976) of Chemistry. He is now Professor Emeritus of Chemistry and of Physics and Astronomy. His research there has focused on vibrational spectroscopy and the determination of vibrational potential energy surfaces in both ground and excited electronic states. He has been at the forefront of advancing both the fundamental theoretical understanding of molecular vibrations and structures, as well as the experimental methodology in these areas. He has made significant contributions to the understanding of singlet and triplet electronic excited states, to bonding of nitrogen–oxygen compounds, and to Raman difference spectroscopy. He has more than 340 publications, including four books and over a dozen book chapters.  He is editor of the 2009 book “Frontiers of Molecular Spectroscopy,” a 700 pages text with 19 chapters by leading scientists published by Elsevier. He followed this up with an updated book in 2019: “Frontiers and Advances of Molecular Spectroscopy”. He has also made more than 600 presentations, including plenary and invited lectures at chemistry and spectroscopy conferences in the United States and at dozens of other countries. In 2005, he received the prestigious E. R. Lippincott Award sponsored jointly by the Optical Society (OSA), Society for Applied Spectroscopy (SAS), and the Coblentz Society.  This was presented for “significant contributions to vibrational spectroscopy as judged by his influence on other scientists.” He was cited for “innovative use of vibrational spectroscopy to determine molecular structures and to unravel complex intramolecular dynamics.” In 2017, he received the top award from the Society for Applied Spectroscopy, the Honorary Member Award, for lifetime contributions to the field of spectroscopy. In 1999–2000 he held the Welch Foundation Lectureship, and he has held other lectureships in Japan, Germany, Spain, South Korea, Taiwan, Finland, Belgium, and Estonia as well as the USA. His research laboratory has synthesized a large number of new organosilicon and other cyclic compounds and fully analyzed their vibrational spectra, including the determination of their potential energy surfaces for conformationally important vibrations. He has been at the forefront of writing computer programs for calculating both the kinetic energy and potential energy functions for one-, two-, and three-dimensional problems. “Laane’s Tables,” published in 1970, and his programs for calculating periodic potential functions for internal rotations and pseudorotations have been widely distributed to and utilized by many dozens of laboratories around the world. These works have been cited more than 500 times. Laane has supervised the research of more than 40 Ph.D. students and more than 60 undergraduates. Numerous post-docs and visiting professors from around the world have also worked in his laboratories. Professor Laane is a Fellow of the American Physical Society, Society for Applied Spectroscopy, and the American Institute of Chemists. He received the Alexander von Humboldt U.S. Senior Scientist Award in 1979 at the very young age of 37, and he received a Texas A&M teaching award in 1982.  He is an elected member of the Estonian Academy of Sciences and received one of the first honorary D.Sc. degrees from the University of Tartu in 2000. At Texas A&M, he was Chair of the Physical and Nuclear Chemistry Division for many years, and he served as Associate Dean of Science and Speaker of the Faculty Senate.  He also played the leading role in establishing a Texas A&M campus in Japan while he was Director of the Institute for Pacific Asia in the 1980s. In 1994, he organized and chaired the NATO workshop on “Structures and Conformations of Non-Rigid molecules” in Ulm, Germany. In 2007–2009 he served as President of the Alexander von Humboldt Association of America (AvHAA) and in 2008 he organized and chaired the Humboldt Symposium for eminent scientists on “The Universe and the World Arounds Us.” Laane served as Editor for the Journal of Molecular Structure from 1994 to 2019 and served on the EUCMOS International Advisory Board during this same period. He has also served on the editorial boards of several other journals and on the organizing committees of international conferences.

Knowing Professor Jaan Laane for several years, we are very pleased to give all his colleagues and friends the opportunity to celebrate his scientific career by contributing to this Special Issue dedicated to honoring his achievements in these fields of research.

Prof. Dr. Rui Fausto
Prof. Dr. Gulce Ogruc Ildiz
Guest Editors

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Keywords

  • infrared and Raman spectroscopy
  • quantum chemical calculations
  • molecular structure
  • rotational spectroscopy
  • photochemistry
  • applied spectroscopy

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Published Papers (2 papers)

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Research

15 pages, 3731 KiB  
Article
Infrared Matrix-Isolation and Theoretical Studies of the Reactions of Bis(benzene)chromium with Ozone
by Roger W. Kugel and Bruce S. Ault
Molecules 2024, 29(15), 3583; https://doi.org/10.3390/molecules29153583 - 29 Jul 2024
Viewed by 856
Abstract
Reactions of bis(benzene)chromium (Bz2Cr) and ozone (O3) were studied using low-temperature argon matrix-isolation infrared spectroscopy with supporting DFT calculations. When Bz2Cr and O3 were co-deposited, they reacted upon matrix deposition to produce two new prominent peaks [...] Read more.
Reactions of bis(benzene)chromium (Bz2Cr) and ozone (O3) were studied using low-temperature argon matrix-isolation infrared spectroscopy with supporting DFT calculations. When Bz2Cr and O3 were co-deposited, they reacted upon matrix deposition to produce two new prominent peaks in the infrared spectrum at 431 cm1 and 792 cm1. These peaks increased upon annealing the matrix to 35 K and decreased upon UV irradiation at λ = 254 nm. The oxygen-18 and mixed oxygen-16,18 isotopic shift pattern of the peak at 792 cm1 is consistent with the antisymmetric stretch of a symmetric ozonide species. DFT calculations of many possible ozonide products of this reaction were made. The formation of a hydrogen ozonide (H2O3) best fits the original peaks and the oxygen-18 isotope shift pattern. Energy considerations lead to the conclusion that the chromium-containing product of this reaction is the coupled product benzene-chromium-biphenyl-chromium-benzene (BzCrBPCrBz). 2Bz2Cr+O3H2O3+BzCrBPCrBz, Ecalc=52.13kcal/mol. Full article
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13 pages, 522 KiB  
Article
Equilibrium Values for the Si-H Bond Length and Equilibrium Structures of Silyl Iodide and Halosilylenes
by Jean Demaison and Jacques Liévin
Molecules 2024, 29(13), 3101; https://doi.org/10.3390/molecules29133101 - 28 Jun 2024
Viewed by 672
Abstract
The equilibrium structures of silyl iodide, SiH3I, and silylene halides, SiHX (X = F, Cl, Br, I), were determined by using the mixed regression method, where approximate values of the rotational constants are supplemented by the structural parameters of a different [...] Read more.
The equilibrium structures of silyl iodide, SiH3I, and silylene halides, SiHX (X = F, Cl, Br, I), were determined by using the mixed regression method, where approximate values of the rotational constants are supplemented by the structural parameters of a different origin. For this goal, it is shown that the r(Si-H) bond length can be determined by using the isolated SiH stretching frequency and that an accurate estimation of the bond angles is obtained by an MP2 calculation with a basis set of triple zeta quality. To check the accuracy of the experimental structures, they were also optimized by means of all electron CCSD(T) calculations using basis sets of quadruple zeta quality. Full article
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