Results of ab initio molecular orbital studies are presented for one elementary reaction and two full catalytic cycles of organo-transition metal complexes: (i) the oxidative addition of H-H, C-H, N-H, 0-H and Si-H bonds to CpRh(C0) in gas phase, (ii) the full catalytic cycle of hydroboration of olefin with Rh(PR3)2Cl, and (iii) the full catalytic cycle of hydroformylation of olefin with RhH(C0...

SUGIISHI, Tsuyuka IMS Fellow MORITA, Yuki Post-Doctoral Fellow KUMAR, Selva Post-Doctoral Fellow PANDIT, Palash Post-Doctoral Fellow MAITY, Prasenjit Post-Doctoral Fellow DHITAL, Raghu Nath Post-Doctoral Fellow KAMONSATIKUL, Choavarit Visiting Scientist JINASAN, Atchaleeya Visiting Scientist TSAI, I-Chang Visiting Scientist MANNA, Sudipta Kumar Visiting Scientist PONGPIPATT, Paweena Visiting Sc...

New organic rare-gas compounds, HRgC4H (Rg = Kr or Xe), are identified in matrix-isolation experiments supported by ab initio calculations. These compounds are the largest molecules among the known rare-gas hydrides. They are prepared in low-temperature rare-gas matrixes via UV photolysis of diacetylene and subsequent thermal mobilization of H atoms at approximately 30 and 45 K for Kr and Xe, r...

Chemical vapor deposition (CVD) precursor chemicals are held to some of the highest purity levels in industry. Many metal reagents form stable, unbreakable adducts with the coordinating solvents that are necessary for solvating highly polar reagents. These adducts are undesirable and must be removed prior to usage. Herein we describe a mechanochemical approach to the synthesis of bis(n-propylte...

This chapter discusses the phenomenon of polymorphism in organic and organometallic compounds. Polymorphism is first introduced and then, to give the work some context, background information is given concerning properties and techniques for characterizing the solid phases. In particular, desolvation and interconverstion are examined, and the gas–solid reactions are presented as a successful ro...

The complex [(p-cym)Ru(bpm)(py)][PF(6)](2) (where p-cym = para-cymene, bpm = 2,2'-bipyrimidine and py = pyridine) is the first ruthenium(ii) arene complex that can selectively photodissociate a monodentate ligand (py) when excited with visible light and form a reactive aqua derivative able to bind to a DNA base.

We reviewed compliance monitoring requirements in the European Union, the United States, and the Oslo-Paris Convention for the protection of the marine environment of the North-East Atlantic, and evaluated if these are met by passive sampling methods for nonpolar compounds. The strengths and shortcomings of passive sampling are assessed for water, sediments, and biota. Passive water sampling is...

A method towards the solution and refinement of organic crystal structures by fitting to the atomic pair distribution function (PDF) is developed. Approximate lattice parameters and molecular geometry must be given as input. The molecule is generally treated as a rigid body. The positions and orientations of the molecules inside the unit cell are optimized starting from random values. The PDF i...

Abstract: The experimental C chemical shifts of five different series of organic compounds are compared with predicted C NMR chemical shifts obtained via empirically scaled GIAO shieldings. Our results indicate that the inclusion of a scaling factor allow to obtain an excellent correlation between δcalc and δexp. Although the inclusion of asymmetry improves this correlation, such enhancement wa...