Calibration of new model core potentials for main group elements

2009 ◽  
Vol 109 (14) ◽  
pp. 3235-3245 ◽  
Author(s):  
Tao Zeng ◽  
Hirotoshi Mori ◽  
Eisaku Miyoshi ◽  
Mariusz Klobukowski
Keyword(s):  
Main Group ◽  
Main Group Elements ◽  
New Model ◽  
Model Core Potentials

Calibration and benchmarking of model core potentials: applications to systems containing main-group elements

1998 ◽  
Vol 451 (1-2) ◽  
pp. 215-226 ◽  
Author(s):  
Stephen A. Decker ◽  
Mariusz Klobukowski ◽  
Yoshiko Sakai ◽  
Eisaku Miyoshi
Keyword(s):  
Main Group ◽  
Main Group Elements ◽  
Model Core Potentials

F Perfluorohalogenoorgano Compounds of Main Group Elements

1987 ◽  
Author(s):  
Alois Haas ◽  
Dieter Koschel ◽  
Ulrich Niemann
Keyword(s):  
Main Group ◽  
Main Group Elements

To Bend or Not to Bend, the Dilemma of Multiple Bonds

2019 ◽  
Author(s):  
Michele Pizzocchero ◽  
Matteo Bonfanti ◽  
Rocco Martinazzo
Keyword(s):  
First Principles ◽  
2D Materials ◽  
Main Group ◽  
First Principles Calculations ◽  
Group 14 ◽  
Multiple Bonds ◽  
Main Group Elements ◽  
Structural Distortions

The manuscript addresses the issue of the structural distortions occurring at multiple bonds between high main group elements, focusing on group 14. These distortions are known as trans-bending in silenes, disilenes and higher group analogues, and buckling in 2D materials likes silicene and germanene. A simple but correlated \sigma + \pi model is developed and validated with first-principles calculations, and used to explain the different behaviour of second- and higher- row elements.

The use of main-group elements to mimic catalytic behavior of transition metals I: reduction of dinitrogen to ammonia catalyzed by bis(Lewis base)borylenium diradicals

2020 ◽  
Vol 22 (48) ◽  
pp. 28423-28433
Author(s):  
Yu Wang ◽  
Chun-Guang Liu
Keyword(s):  
Transition Metals ◽  
Main Group ◽  
Lewis Base ◽  
Main Group Elements ◽  
Catalytic Behavior ◽  
Metal Free

An emerging class of compounds, bis(Lewis base)borylenium diradicals with an electron-rich boron(i) center, are potential metal-free catalysts for dinitrogen activation and reduction.

ChemInform Abstract: Multiple Bonds Between Main Group Elements and Transition Metals. Part 84. Organoosmium Oxides: Efficient Syntheses and Structures.

ChemInform ◽  
2010 ◽  
Vol 22 (10) ◽  
pp. no-no
Author(s):  
W. A. HERRMANN ◽  
S. J. EDER ◽  
P. KIPROF ◽  
K. RYPDAL ◽  
P. WATZLOWIK
Keyword(s):  
Transition Metals ◽  
Main Group ◽  
Multiple Bonds ◽  
Main Group Elements
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