Molecular and electronic structure

Molecular and electronic structures of penta- and hexa-coordinate silicon compounds. S. N. Tan-dura, M. G. Voronkov and N. V. Alekseev, Top. Curr. Chem., 1986,131, 99 (1008). 

Ames Laboratory (Iowa State University, USA) investigating new solid state phases based on reduced rare earth halides. Since 1993, she has held a position at the University Jaume 1 of Castello (Spain) and became Associate Professor of Physical Chemistry in 1995. During the second semester of 2005, she held a visiting professor position at the Laboratory of Chemistry, Molecular Engineering and Materials of the CNRS-Universtity of Angers (France). Her research has been focussed on the chemistry of transition metal clusters with special interest in multifunctional molecular materials and the relationship between the molecular and electronic structures of these systems with their properties. She is currently coauthor of around 80 research papers on this and related topics. 

Since presently more than 60 compounds with Tc-Tc bonds are known, and their number is likely to increase, it is necessary to classify them. This classification may be done according to the specific molecular and electronic structures of... 

D. Effects of N-alkylation on the Molecular and Electronic Structures of the Complexes... 

It is well-established that the molecular and electronic structures of metal complexes of azamacrocycles are greatly affected upon N-alkylation (197). This is mainly due to two factors (a) the decrease of the ligand field strength and (b) the increase in the steric requirements upon going from a secondary to a tertiary amine donor function (251). To examine whether the properties of the dinuclear amine-thiophenolate complexes are affected by the N-alkyl substituents, analogous complexes of the... 

Carbenes play important roles both as reactive intermediates and also as ligands consequently, considerable effort has been devoted to understanding their molecular and electronic structures. Special interest is associated with carbenes that feature the attachment of donor groups to the carbenic carbon since they behave as nucleophiles and, in some instances, can be isolated. Pioneering work on nucleo-... 

Theoretical studies Molecular and electronic structure calculations ... 

RR R"C3B2Me2)Ni](RR R"C3B2Me2) Ni(RR R"C3B2Me2) Theoretical studies Molecular and electronic structure calculations Triple-decker sandwiches S, EXAFS, thermogravimetry, differential calorimetry, electrical conductivity 44... 

Theoretical studies Molecular and electronic structure calculations (CO)3Fe( y6-H6C8B2H2) (1,4-diboranaphthalene) Extended Hiickel 134a... 

Despite the undeniable synthetic value of the benzannulation reaction of aryl and alkenyl Fischer carbene complexes, the details of its mechanism at the molecular level remain to be ascertained. Indeed, although a relatively large number of theoretical studies have been directed to the study of the molecular and electronic structure of Fischer carbene complexes [22], few studies have been devoted to the analysis of the reaction mechanisms of processes involving this kind of complexes [23-30]. The aim of this work is to present a summary of our theoretical research on the reaction mechanism of the Dotz reaction between ethyne and vinyl-substituted hydroxycarbene species to yield p-hydroxyphenol. 

Most theoretical studies of outer-sphere (nonbond-breaking) electron transfer reactions at the metal-solution interface involve major simplifying assumptions regarding the molecular and electronic structure of the solvents and the metal. Although the importance of molecular structure and the dynamics of the solvent has been recognized, most of the theoretical work in this area has been based on a highly simplified continuum model. ... 

TlFd (59 amino acids, stable up to 90 °C) contains a single cluster that can exist in both 3Fe-4S and 4Fe-4S forms. The molecular and electronic structures were solved by NMR whereas the X-ray structure is still unknown. Compared to other mesophilic and thermophilic Fds, TTFd showed several structural adjustments such as the addition of a third strand of jS-sheet, a likely Lys2-Glu38 salt bridge from this /1-sheet and the N-terminus and a more hydrophobic and compact interaction between the large /S-sheet and the long helix. According to the authors, each of these modifications contributes to the extraordinary protein thermostability. 

This paper describes the preparation, molecular and electronic structures and some reactions of compounds 1 - , for which the generic name cyclophosphathiazenes will be used. 

Fig. 10. Molecular and electronic structure of cation 74. (a) Perspective view on the cation 74. (b) Coordination sphere of the Pb atom, selected interatomic distances (pm) and angles (deg) Pb-(center CC, C7), 281.7 Pb-(center C6 CT), 280.7 Pbl-C2, 227(2) Pbl-C2 221.1(15) Pbl-C8, 231.0(19) C6-C7, 133(2) CC-CT 132(2) (center C6, C7)-Pb-(center C6, C7 163.6. (c) Contour plots of the Laplacian distribution [V p(r)] in the plane containing the atoms Pb, C6 and C7. Solid and dotted lines designate regions of local charge concentration and depletion, respectively. The bond paths are indicated by the solid back lines, bond critical points are marked with a black square. (Reprinted with permission from Ref. 53. Copyright 2003, Wiely-VCH.)...

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