Gold at crossroads of radical generation and scavenging at density functional theory level: Nitrogen and oxygen free radicals versus their precursors in the face of nanogold

2020 ◽  
Vol 34 (1) ◽  
Author(s):  
Aliakbar Ahmadi ◽  
Mohamad Z. Kassaee ◽  
Mojgan Ayoubi‐Chianeh ◽  
Alireza Fattahi
Keyword(s):  
Density Functional Theory ◽  
Free Radicals ◽  
Density Functional ◽  
Oxygen Free Radicals ◽  
Functional Theory ◽  
Density Functional Theory Level ◽  
The Face ◽  
Radical Generation

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.

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

scholarly journals NBO, nonlinear optical and thermodynamic properties of 10-Acetyl-10H-phenothiazine 5-oxide

BIBECHANA ◽  
2017 ◽  
Vol 15 ◽  
pp. 131-139
Author(s):  
Bhawani Datt Joshi ◽  
Manoj Kumar Chaudhary
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Thermodynamic Properties ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Natural Bond Orbital ◽  
Nbo Analysis ◽  
Basis Set ◽  
Functional Theory ◽  
Density Functional Theory Level

In this paper, natural bond orbital (NBO) analysis, nonlinear optical and the thermodynamic properties of 10-Acetyl-10H-phenothiazine 5-oxide have been analyzed by employing density functional theory level employing 6-311++G(d,p) basis set. NBO analysis reveals that the intra- intermolecular charge transfer occurs within the molecule leading to the stabilization. The predicted nonlinear optical properties (NLO) like; polarizability and first hyperpolarizabiliy support that the molecule could attract the interests for future investigation.BIBECHANA 15 (2018) 131-139

scholarly journals Calculation of magnetic response properties of tetrazines

RSC Advances ◽  
2020 ◽  
Vol 10 (31) ◽  
pp. 18124-18130
Author(s):  
Mesías Orozco-Ic ◽  
Christian A. Celaya ◽  
Dage Sundholm
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Magnetic Response ◽  
Functional Theory ◽  
Response Properties ◽  
Density Functional Theory Level ◽  
The Density Functional Theory

Magnetic response properties of 1,2,3,5-tetrazine derivatives including the newly synthesized 4,6-diphenyl-1,2,3,5-tetrazine have been studied computationally at the density functional theory level.

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