Internal rotation barrier of the XH 3 YH 3 (X, Y = C or Si) molecules. An energy decomposition analysis study

2014 ◽  
Vol 610-611 ◽  
pp. 246-250 ◽  
Author(s):  
Xin Chang ◽  
Peifeng Su ◽  
Wei Wu
Keyword(s):  
Internal Rotation ◽  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Rotation Barrier ◽  
Energy Decomposition ◽  
Analysis Study ◽  
Internal Rotation Barrier

scholarly journals Correction: New light on an old debate: does the RCN–PtCl2 bond include any back-donation? RCN ← PtCl2 backbonding vs. the IR νCN blue-shift dichotomy in organonitriles–platinum(ii) complexes. A thorough density functional theory – energy decomposition analysis study

2019 ◽  
Vol 48 (35) ◽  
pp. 13491-13492 ◽  
Author(s):  
Girolamo Casella ◽  
Célia Fonseca Guerra ◽  
Silvia Carlotto ◽  
Paolo Sgarbossa ◽  
Roberta Bertani ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Decomposition Analysis ◽  
Blue Shift ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Functional Theory ◽  
Dalton Trans ◽  
Analysis Study ◽  
Back Donation

Correction for ‘New light on an old debate: does the RCN–PtCl2 bond include any back-donation? RCN ← PtCl2 backbonding vs. the IR νCN blue-shift dichotomy in organonitriles–platinum(ii) complexes. A thorough density functional theory – energy decomposition analysis study’ by Girolamo Casella et al., Dalton Trans., 2019, DOI: 10.1039/c9dt02440a.

The C O rotation in the gaseous glycine. An energy decomposition analysis study

2015 ◽  
Vol 640 ◽  
pp. 194-200 ◽  
Author(s):  
Xin Chang ◽  
ZuoChang Chen ◽  
Peifeng Su ◽  
Wei Wu
Keyword(s):  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Analysis Study

New light on an old debate: does the RCN–PtCl2 bond include any back-donation? RCN←PtCl2 backbonding vs. the IR νCN blue-shift dichotomy in organonitriles–platinum(ii) complexes. A thorough density functional theory – energy decomposition analysis study

2019 ◽  
Vol 48 (34) ◽  
pp. 12974-12985
Author(s):  
Girolamo Casella ◽  
Célia Fonseca Guerra ◽  
Silvia Carlotto ◽  
Paolo Sgarbossa ◽  
Roberta Bertani ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Decomposition Analysis ◽  
Blue Shift ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Functional Theory ◽  
Analysis Study ◽  
Back Donation

Disentagling the RCN←PtII π back-donation vs. νCN blue-shift dichotomy in organonitrile-PtII complexes.

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