A theoretical investigation into the cooperativity effect between the H∙∙∙O and H∙∙∙F– interactions and electrostatic potential upon 1:2 (F–:N-(Hydroxymethyl)acetamide) ternary-system formation

2013 ◽  
Vol 19 (12) ◽  
pp. 5171-5185 ◽  
Author(s):  
Qing-ping Tian ◽  
Yan-hong Wang ◽  
Wen-jing Shi ◽  
Shu-qin song ◽  
Hai-fei Tang
Keyword(s):  
Ternary System ◽  
Theoretical Investigation ◽  
Electrostatic Potential ◽  
System Formation ◽  
Cooperativity Effect

A theoretical investigation of the isomers of diazomethane (CH2N2). I. Geometry, bonding, and chemical reactivity

1973 ◽  
Vol 26 (3) ◽  
pp. 461 ◽  
Author(s):  
BT Hart
Keyword(s):  
Electronic Structure ◽  
Theoretical Investigation ◽  
Electrostatic Potential ◽  
Chemical Reactivity ◽  
Structural Isomers

A searching theoretical investigation has been carried out on the five structural isomers of diazomethane, CH2N2; the isomers are diazomethane, cyanamide, isocyanamide, nitrilimine, and carbodiimide. The non- empirically calculated structures for the latter three compounds are the first to be reported. ��� Use has been made of localized exclusive orbitals to help explain the bonding and electronic structure in this series of molecules. ��� In addition, interesting use has been made of electrostatic potential maps in assessing positions of high nucleophilicity in each isomer. This information has allowed mechanistic pathways to be postulated for the protonation of diazomethane and cyanamide and for the production of isocyanamide from diazomethane.

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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