Substituent effect on the allyl vinyl sulfide rearrangement (thio-Claisen rearrangement) and the vinylthioethanimine rearrangement. A theoretical study

1997 ◽  
pp. 2737-2744 ◽  
Author(s):  
Roger Arnaud ◽  
Yannick Vallée
Keyword(s):  
Substituent Effect ◽  
Claisen Rearrangement ◽  
Theoretical Study ◽  
Vinyl Sulfide

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.

scholarly journals Substituent Effect on Claisen Rearrangement of 1-Substituted 2-Cinnamyloxybenzenes.

2002 ◽  
Vol 51 (5) ◽  
pp. 359-364 ◽  
Author(s):  
Yutaka OKADA ◽  
Motoyuki ADACHI ◽  
Takatoshi HAYASHI
Keyword(s):  
Substituent Effect ◽  
Claisen Rearrangement

A theoretical study on the substituent effect of DNA-photocleavage by [Ru(phen)2(6-R-dppz)]2+ (R=H, OH, and NO2)

2010 ◽  
Vol 961 (1-3) ◽  
pp. 35-41 ◽  
Author(s):  
Lian-cai Xu ◽  
Qian-shu Li ◽  
Zhi-qiang Zhang ◽  
Ti-fang Miao ◽  
Kang-cheng Zheng ◽  
...  
Keyword(s):  
Substituent Effect ◽  
Theoretical Study ◽  
Dna Photocleavage

Substituent effect of fluorine ligand on spectroscopic properties of Pt(N^C^N)Cl complexes, a theoretical study

2012 ◽  
Vol 13 (11) ◽  
pp. 2568-2574 ◽  
Author(s):  
Baozhu Yang ◽  
Qi Zhang ◽  
Jing Zhong ◽  
Shuang Huang ◽  
Hongxing Zhang
Keyword(s):  
Substituent Effect ◽  
Theoretical Study ◽  
Spectroscopic Properties
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