A Novel Facet of Carbonyliron-Diene Photochemistry:  The η4-s-transIsomer of the Classical Fe(CO)3(η4-s-cis-1,3-butadiene) Discovered by Time-Resolved IR Spectroscopy and Theoretically Examined by Density Functional Methods

2003 ◽  
Vol 22 (8) ◽  
pp. 1696-1711 ◽  
Author(s):  
Vinzenz Bachler ◽  
Friedrich-Wilhelm Grevels ◽  
Klaus Kerpen ◽  
Gottfried Olbrich ◽  
Kurt Schaffner
Keyword(s):  
Ir Spectroscopy ◽  
Density Functional ◽  
Time Resolved ◽  
Density Functional Methods ◽  
Functional Methods

Photochemical or electrochemical bond breaking – exploring the chemistry of (μ2-alkyne)Co2(CO)6 complexes using time-resolved infrared spectroscopy, spectro-electrochemical and density functional methods

2019 ◽  
Vol 48 (39) ◽  
pp. 14642-14652
Author(s):  
Jennifer C. Manton ◽  
Florian J. R. Cerpentier ◽  
Emma C. Harvey ◽  
Ian P. Clark ◽  
Gregory M. Greetham ◽  
...  
Keyword(s):  
Infrared Spectroscopy ◽  
High Spin ◽  
Density Functional ◽  
Bond Breaking ◽  
Time Resolved ◽  
Density Functional Methods ◽  
Functional Methods ◽  
Time Resolved Infrared Spectroscopy

The photoassisted Pauson–Khand reaction involves the formation of a high-spin diradical species and not CO loss as previously thought.

Substituent effect on N–H bond dissociation enthalpies of carbamates: a theoretical study

2015 ◽  
Vol 93 (3) ◽  
pp. 279-288 ◽  
Author(s):  
Rupinder preet Kaur ◽  
Damanjit Kaur ◽  
Ritika Sharma
Keyword(s):  
Substituent Effect ◽  
Density Functional ◽  
Theoretical Study ◽  
Natural Bond Orbital ◽  
Stabilization Energy ◽  
Isodesmic Reactions ◽  
Bond Dissociation ◽  
Density Functional Methods ◽  
Functional Methods ◽  
Orbital Analysis

The present investigation deals with the study of the N–H bond dissociation enthalpies (BDEs) of the Y-substituted (NH2-C(=X)Y-R) and N-substituted ((R)(H)NC(=X)YH) carbamates (X, Y = O, S, Se; R = H, CH3, F, Cl, NH2), which have been evaluated using ab initio and density functional methods. The variations in N−H BDEs of these Y-substituted and N-substituted carbamates as the effect of substituent have been understood in terms of molecule stabilization energy (ME) and radical stabilization energy (RE), which have been calculated using the isodesmic reactions. The natural bond orbital analysis indicated that the electrodelocalization of the lone pairs of heteroatoms in the molecules and radicals affect the ME and RE values depending upon the type and site of substitution (whether N- or Y-). The variations in N−H BDEs depend upon the combined effect of molecule stabilization and radical stabilization by the various substituents.

TIME DEPENDENT DENSITY FUNCTIONAL METHODS AND THEIR APPLICATION TO CHEMICAL PHYSICS

2004 ◽  
Vol 03 (01) ◽  
pp. 117-144 ◽  
Author(s):  
AKIRA YOSHIMORI
Keyword(s):  
Density Functional ◽  
Nonlinear Effects ◽  
Functional Method ◽  
Time Dependent ◽  
Solvation Dynamics ◽  
Chemical Physics ◽  
Functional Theory ◽  
Polar Liquids ◽  
Density Functional Methods ◽  
Functional Methods

This article reviews microscopic development of time dependent functional method and its application to chemical physics. It begins with the formulation of density functional theory. The time dependent extension is discussed after the equilibrium formulation. Its application is explained by solvation dynamics. In addition, it reviews studies of nonlinear effects on polar liquids and simple mixtures.

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