Solid Parahydrogen Infrared Matrix Isolation and Computational Studies of Lin–(C2H4)m Complexes

2018 ◽  
Vol 122 (4) ◽  
pp. 985-991 ◽  
Author(s):  
Laura F. Pinelo ◽  
Elsbeth R. Klotz ◽  
William R. Wonderly ◽  
Leif O. Paulson ◽  
Sharon C. Kettwich ◽  
...  
Keyword(s):  
Matrix Isolation ◽  
Computational Studies

Phosphorous bonding in PCl3:H2O adducts: A matrix isolation infrared and ab initio computational studies

2017 ◽  
Vol 331 ◽  
pp. 44-52 ◽  
Author(s):  
Prasad Ramesh Joshi ◽  
N. Ramanathan ◽  
K. Sundararajan ◽  
K. Sankaran
Keyword(s):  
Ab Initio ◽  
Matrix Isolation ◽  
Computational Studies

Matrix isolation and computational studies of the CF2I radical

2010 ◽  
Vol 496 (1-3) ◽  
pp. 68-73 ◽  
Author(s):  
Patrick Z. El-Khoury ◽  
Lisa George ◽  
Aimable Kalume ◽  
Igor Schapiro ◽  
Massimo Olivucci ◽  
...  
Keyword(s):  
Matrix Isolation ◽  
Computational Studies

Pentavalent phosphorus as a unique phosphorus donor in POCl3 homodimer and POCl3–H2O heterodimer: matrix isolation infrared spectroscopic and computational studies

2018 ◽  
Vol 20 (34) ◽  
pp. 22058-22075 ◽  
Author(s):  
P. K. Sruthi ◽  
N. Ramanathan ◽  
Shubhra Sarkar ◽  
K. Sundararajan
Keyword(s):  
Matrix Isolation ◽  
Computational Studies ◽  
Pentavalent Phosphorus ◽  
Infrared Spectroscopic

Phosphorus, an important element among the pnicogen group, opens up avenues for experimental and computational explorations of its interaction in a variety of compounds.

scholarly journals Thorium-nitrogen multiple bonds provide evidence for pushing-from-below for early actinides

2019 ◽  
Vol 10 (1) ◽  
Author(s):  
Jingzhen Du ◽  
Carlos Alvarez-Lamsfus ◽  
Elizabeth P. Wildman ◽  
Ashley J. Wooles ◽  
Laurent Maron ◽  
...  
Keyword(s):  
Bond Energy ◽  
Triple Bond ◽  
Matrix Isolation ◽  
Computational Studies ◽  
Multiple Bonds ◽  
Multiple Bonding

Abstract Although the chemistry of uranium-ligand multiple bonding is burgeoning, analogous complexes involving other actinides such as thorium remain rare and there are not yet any terminal thorium nitrides outside of cryogenic matrix isolation conditions. Here, we report evidence that reduction of a thorium-azide produces a transient Th≡N triple bond, but this activates C-H bonds to produce isolable parent imido derivatives or it can be trapped in an N-heterocycle amine. Computational studies on these thorium-nitrogen multiple bonds consistently evidences a σ > π energy ordering. This suggests pushing-from-below for thorium, where 6p-orbitals principally interact with filled f-orbitals raising the σ-bond energy. Previously this was dismissed for thorium, being the preserve of uranium-nitrides or the uranyl dication. Recognising that pushing-from-below perhaps occurs with thorium as well as uranium, and with imido ligands as well as nitrides, suggests this phenomenon may be more widespread than previously thought.

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