Tuning Cluster Reactivity by Charge State and Composition: Experimental and Theoretical Investigation of CO Binding Energies to AgnAum+/−(n+m= 3)

2011 ◽  
Vol 115 (6) ◽  
pp. 951-959 ◽  
Author(s):  
Denisia M. Popolan ◽  
Melanie Nössler ◽  
Roland Mitrić ◽  
Thorsten M. Bernhardt ◽  
Vlasta Bonačić-Koutecký
Keyword(s):  
Charge State ◽  
Theoretical Investigation ◽  
Binding Energies ◽  
Cluster Reactivity

A combined experimental/theoretical investigation of the He + ICl interactions: Determination of the binding energies of the T-shaped and linear He⋯I35Cl(X,v″ = 0) conformers

2004 ◽  
Vol 6 (23) ◽  
pp. 5275-5282 ◽  
Author(s):  
David S. Boucher ◽  
Joshua P. Darr ◽  
Matthew D. Bradke ◽  
Richard A. Loomis ◽  
Anne B. McCoy
Keyword(s):  
Theoretical Investigation ◽  
Binding Energies

Theoretical Investigation of Square-Planar MXe42+ (M = Cu, Ag, Au) Cations

2009 ◽  
Vol 62 (11) ◽  
pp. 1556 ◽  
Author(s):  
PingXia Zhang ◽  
YongFang Zhao ◽  
XiuDan Song ◽  
GuoHua Zhang ◽  
Yang Wang
Keyword(s):  
Theoretical Investigation ◽  
Electrostatic Interactions ◽  
Relativistic Effect ◽  
Noble Gas ◽  
Theoretical Estimate ◽  
Binding Energies ◽  
Bonding Mechanism ◽  
Metal Bonding ◽  
Square Planar ◽  
Doubly Charged

The structures, stabilities, and bonding mechanism of the square-planar doubly charged MXe42+ (M = Cu, Ag, Au) cations have been investigated at the UB3LYP and UMP2 theoretical levels. At the best theoretical estimate, the M–Xe bond lengths are calculated to be 266.2, 273.6, and 273.8 pm, and the corresponding binding energies with respect to M2+ and four xenon atoms are 771.49, 820.57, and 908.47 kJ mol–1, respectively, along the series Cu – Ag – Au. Owing to an unusually high relativistic effect, gold evidently tends to be strongly bonded to the noble gas atoms in comparison with copper and silver. The electrostatic interactions play an important role in divalent noble-gas–noble-metal bonding. Apart from CuXe42+, the square-planar MXe42+ cations are stable enough to be prepared in experiments.

scholarly journals Nature of the Interaction of Pyridines with OCS. A Theoretical Investigation

Molecules ◽  
2020 ◽  
Vol 25 (2) ◽  
pp. 416 ◽  
Author(s):  
Sumitra Bhattarai ◽  
Dipankar Sutradhar ◽  
Asit K. Chandra ◽  
Therese Zeegers-Huyskens
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Frequency Shift ◽  
Theoretical Investigation ◽  
Electrostatic Potential ◽  
Binding Energies ◽  
Vibrational Modes ◽  
Substituted Pyridines ◽  
Stable Structures

Ab initio calculations were carried out to investigate the interaction between para-substituted pyridines (X-C5H4N, X=NH2, CH3, H, CN, NO2) and OCS. Three stable structures of pyridine.OCS complexes were detected at the MP2=full/aug-cc-pVDZ level. The A structure is characterized by N…S chalcogen bonds and has binding energies between −9.58 and −12.24 kJ/mol. The B structure is bonded by N…C tetrel bond and has binding energies between −10.78 and −11.81 kJ/mol. The C structure is characterized by π-interaction and has binding energies between −10.76 and −13.33 kJ/mol. The properties of the systems were analyzed by AIM, NBO, and SAPT calculations. The role of the electrostatic potential of the pyridines on the properties of the systems is outlined. The frequency shift of relevant vibrational modes is analyzed.

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