Diels−Alder Reactions of 2-Azabutadienes with Aldehydes:  Ab Initio and Density Functional Theoretical Study of the Reaction Mechanism, Regioselectivity, Acid Catalysis, and Stereoselectivity†

1997 ◽  
Vol 62 (12) ◽  
pp. 3919-3926 ◽  
Author(s):  
Alessandro Venturini ◽  
Jesús Joglar ◽  
Santos Fustero ◽  
Javier González
Keyword(s):  
Reaction Mechanism ◽  
Ab Initio ◽  
Density Functional ◽  
Acid Catalysis ◽  
Theoretical Study ◽  
Diels Alder

Catalytic polymerization of naphthalene by HF/BF3 super acid: an ab initio density functional theory study

2018 ◽  
Vol 20 (36) ◽  
pp. 23311-23319 ◽  
Author(s):  
Po-Yu Yang ◽  
Hsing-Yin Chen ◽  
Shin-Pon Ju ◽  
Chia-Lin Chang ◽  
Gao-Shee Leu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Dft Calculations ◽  
Ab Initio ◽  
Density Functional ◽  
Catalytic Polymerization ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Detailed Reaction Mechanism ◽  
Super Acid

The detailed reaction mechanism of naphthalene catalytic polymerization by HF/BF3 has been investigated by DFT calculations and the directionality of the naphthalene-derived mesophase molecule has been explained.

THEORETICAL STUDY OF HYDROGEN BONDED CLUSTERS OF AMMONIA AND FULMINIC ACID

2008 ◽  
Vol 07 (02) ◽  
pp. 277-286 ◽  
Author(s):  
ABEDIEN ZABARDASTI ◽  
SAEID AMANI ◽  
MARYAM SALEHNASSAJ ◽  
ALI H. KIANFARD
Keyword(s):  
Ab Initio ◽  
Density Functional Calculations ◽  
Cluster Size ◽  
Density Functional ◽  
Theoretical Study ◽  
Cooperative Effect ◽  
Stabilization Energy ◽  
Topological Parameters ◽  
Hydrogen Bonded

Ab initio and density functional calculations are used to analyze the interaction between a molecule of fulminic acid with one, two, three, and four molecules of ammonia along with a 2:2 complex at B3LYP/6-311++G(d, p) and MP2/6-311++G(d, p) computational levels. Cooperative effect (CE) in terms of stabilization energy of clusters is calculated and discussed as well. For the studied clusters, the CE is increased with increasing cluster size. Red shifts of H – C stretching frequency for complexes involving HCNO as H -donor are predicted. Atom in molecules is used to analyze the cooperative effect on topological parameters.

scholarly journals Theoretical study on the reaction mechanism of “ligandless” Ni-catalyzed hydrodesulfurization of aryl sulfide

RSC Advances ◽  
2017 ◽  
Vol 7 (81) ◽  
pp. 51475-51484 ◽  
Author(s):  
Sheng Fang ◽  
Meiyan Wang ◽  
Jingjing Liu ◽  
Bingwen Li ◽  
Jing-yao Liu
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Theoretical Study ◽  
Reaction Pathways ◽  
Competitive Reaction ◽  
Functional Theory ◽  
Aryl Sulfide

The reaction mechanism of Ni(COD)2 catalyzed hydrodesulfurization of aryl sulfide PhSMe with HSiMe3 has been predicted to have two competitive reaction pathways, with or without PhSMe spectator ligand, by using density functional theory methods.

On the possibility of conversion of strained bridgehead alkenes into carbenes via 1,2 hydrogen and 1,2 carbon migrations. A theoretical study of the rearrangements in the adamantene and protoadamantene systems

1998 ◽  
Vol 76 (6) ◽  
pp. 851-861 ◽  
Author(s):  
Gennady V Shustov ◽  
Michael TH Liu
Keyword(s):  
Experimental Data ◽  
Ab Initio ◽  
Theoretical Study ◽  
Activation Barrier ◽  
Main Channel ◽  
Diels Alder ◽  
Activation Barriers ◽  
Ab Initio Computation ◽  
Carbon Migration ◽  
High Level

Rearrangements of 2-adamantene 3, adamantylidene 4, and 4-protoadamantylidene 5 have been studied theoretically using high level ab initio computations. Adamantene 3 and adamantylidene 4 have singlet ground states. The conversion of 3 into 4 via 1,2 hydrogen migration ( Δ Gdouble dagger = 69.1 kcal mol-1) cannot compete with 1,2 carbon migration of 3 to 5 (30.3 kcal mol-1). The singlet carbene 5 rearranges to 2,4-dehydroadamantane 6 and 4,5-protoadamantene 9 via 1,3H and 1,2H shifts, respectively, with identical activation barriers of 8.8 kcal mol-1. The 1,2 migration of the bridge hydrogen in 5 leading to 3,4 protoadamantene 8 has a higher activation barrier (37.2 kcal mol-1). A retro Diels-Alder cycloaddition of 3 to 5-allyl-3-methylenecyclohex-1-ene 7 is the main channel of the unimolecular conversion of 3 ( Δ Gdouble dagger = 20.5 kcal mol-1). A predicted ratio of 7 > > 6 approx 9 of the products of thermolysis of 3 is in agreement with experimental data. The rearrangement of 4 into 6 via the 1,3H shift ( Δ Gdouble dagger = 11.8 kcal mol-1) dominates over the 1,2C shift of 4 to 8 (13.5 kcal mol-1), also in accord with experiment.Key words: adamantene, protoadamantenes, carbenes, rearrangements, ab initio, computation.

Theoretical study on the reaction mechanism and selectivity of acetylene semi-hydrogenation on Ni–Sn intermetallic catalysts

2019 ◽  
Vol 21 (3) ◽  
pp. 1384-1392 ◽  
Author(s):  
De-Ming Rao ◽  
Tao Sun ◽  
Yu-Sen Yang ◽  
Pan Yin ◽  
Min Pu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Theoretical Study ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Acetylene Hydrogenation ◽  
Ethylene Selectivity ◽  
Geometric Effects

A density functional theory study has been carried out to investigate the mechanism of acetylene hydrogenation on six surfaces of Ni–Sn IMCs, and the geometric effects towards ethylene selectivity was revealed.

Theoretical study of NHC-catalyzed C-S bond cleavage and reconstruction reaction: Mechanism, stereoselectivity, and role of catalyst

2021 ◽  
Author(s):  
Yang Wang ◽  
Yue Liu ◽  
Kaili Gong ◽  
Han Zhang ◽  
Yu Lan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Theoretical Study ◽  
Bond Cleavage ◽  
Functional Theory

A theoretical study of the mechanism of the N-heterocyclic carbene (NHC)-catalyzed C-S bond cleavage and reconstruction reaction of unsaturated thioesters was conducted using density functional theory (DFT). The origin of...

Theoretical Study of the Mechanism of the Addition of Diazomethane to Ethylene and Formaldehyde. Comparison of Conventional ab Initio and Density Functional Methods

1998 ◽  
Vol 102 (49) ◽  
pp. 10106-10112 ◽  
Author(s):  
Vicenç Branchadell ◽  
Elena Muray ◽  
Antonio Oliva ◽  
Rosa M. Ortuño ◽  
Cristóbal Rodríguez-García
Keyword(s):  
Ab Initio ◽  
Density Functional ◽  
Theoretical Study ◽  
Density Functional Methods ◽  
Functional Methods
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