scholarly journals Theoretical study of the structures of Schiff base compounds and thermodynamic study of the tautomerism reactions by ab initio calculations

2017 ◽  
Vol 26 (4) ◽  
pp. 865-874 ◽  
Author(s):  
Ali Hossein Kianfar ◽  
Roghayeh Hashemi Fath
Keyword(s):  
Schiff Base ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Theoretical Study ◽  
Thermodynamic Study

Theoretical study of O - > X (S, Se, Te) coordination in organic compounds

1998 ◽  
Vol 76 (6) ◽  
pp. 776-788 ◽  
Author(s):  
Ruslan M Minyaev ◽  
Vladimir I Minkin
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Organic Compounds ◽  
Theoretical Study ◽  
Intramolecular Coordination ◽  
Chalcogen Atom ◽  
Structural Peculiarities

Ab initio (RHF/LanL2DZ, MP2(fc)/LanL2DZ, MP2(fc)/6-31G**, and MP2(fc)/6-311++G**) calculations were performed for a series of β -chalcogenovinylaldehydes, 1,6-dioxa-6a-chalcogenopentalenes, and bimolecular complexes of formaldehyde with chalcogen hydrides and chlorides. The calculations reproduce well the existence and experimentally observed structural peculiarities of the intra- and intermolecular Ο - > chalcogen attractive interactions that stabilize the hypervalent T-shaped bond configuration at a chalcogen atom. These interactions increase in the order S, Se, Te and with the increasing electronegativity of a substituent attached to the chalcogen center. The ab initio calculations performed predict the existence of sufficiently stable bimolecular complexes H2CO . . .XR1R2 (X = S, Se, Te; R1, R2 = H, Cl) with a complexation energy comparable to the energy of a strong hydrogen bond.Key words: ab initio calculations, chalcogen-containing compounds, intramolecular coordination.

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