Substituent effects on cyclonona-3,5,7-trienylidenes: a quest for stable carbenes at density functional theory level

2015 ◽  
Vol 28 (8) ◽  
pp. 514-526 ◽  
Author(s):  
Maryam Koohi ◽  
Mohammad Zaman Kassaee ◽  
Bibi Narjes Haerizade ◽  
Monireh Ghavami ◽  
Samaneh Ashenagar
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Substituent Effects ◽  
Functional Theory ◽  
Density Functional Theory Level

Substituent effects of fused Hammick silylenes via density functional theory survey

2021 ◽  
Author(s):  
Mohammad Reza Poor Heravi ◽  
Sepideh Habibzadeh ◽  
Abdol Ghaffar Ebadi ◽  
Parvaneh Delir Kheirollahi Nezhad ◽  
Esmail Vessally
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Substituent Effects ◽  
Functional Theory

Concerted and Diradical Stepwise Mechanisms in the Diels-Alder Reactions of Phosphinine and Phosphinine Sulfide: A DFT Investigation

2008 ◽  
Vol 63 (3) ◽  
pp. 321-330 ◽  
Author(s):  
Raj K. Bansal ◽  
Neelima Gupta ◽  
Surendra K. Kumawat
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Diels Alder ◽  
Dimethyl Acetylenedicarboxylate ◽  
Functional Theory ◽  
Concerted Mechanism ◽  
Density Functional Theory Level ◽  
The Density Functional Theory

Computations of the concerted and diradical stepwise mechanisms of the Diels-Alder (DA) reactions on the >C=P− functionality of phosphinine and phosphinine sulfide with 1,3-butadiene at the density functional theory level B3LYP/6-311++G**//B3LYP/6-31G** give the values of energy of concert as 10.7 and 2.6 kcal mol−1, respectively. Similarly, the DA reaction of dimethyl acetylenedicarboxylate (DMAD) with the −CH=CH−CH=P− moiety of phosphinine or its sulfide has been investigated theoretically at the same level of theory. The results reveal that in the DA reaction of phosphinine, the role of sulfur is to oxidize phosphorus to generate a phosphinine sulfide intermediate, which subsequently undergoes DA reaction with 2,3-dimethylbutadiene or DMAD by a concerted mechanism to afford the respective cycloadducts.

Sign in / Sign up

Export Citation Format

Share Document