DFT study on the cycloaddition reactions of [c]-annelated carbo- and heterocyclic five-membered dienes with ethyleneElectronic supplementary information (ESI) available: figures and tables of the principal geometric parameters of all the dienes, transition states and products obtained at the B3LYP/6-31G* level and the Cartesian coordinates of all the optimized structures considered in this study. See http://www.rsc.org/suppdata/p2/b2/b205663a/

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/b205663a ◽

2002 ◽

pp. 1902-1908 ◽

Cited By ~ 12

Author(s):

Tandapani C. Dinadayalane ◽

G. Narahari Sastry

Keyword(s):

Transition States ◽

Geometric Parameters ◽

Dft Study ◽

Supplementary Information ◽

Cycloaddition Reactions ◽

Cartesian Coordinates

Ab initio modeling of organophosphorus combustion chemistryElectronic supplementary information (ESI) available: Optimized geometric parameters for transition states. See http://www.rsc.org/suppdata/cp/b4/b402742f/

Physical Chemistry Chemical Physics ◽

10.1039/b402742f ◽

2004 ◽

Vol 6 (17) ◽

pp. 4296 ◽

Cited By ~ 12

Author(s):

Patricia A. Sullivan ◽

Raman Sumathi ◽

William H. Green ◽

Jefferson W. Tester

Keyword(s):

Ab Initio ◽

Transition States ◽

Geometric Parameters ◽

Supplementary Information ◽

Ab Initio Modeling

Quantum Chemistry of Potential Energy Surface (Geometric Parameters, Energy Derivatives, Optimized Geometries, and Transition States)

Introductory Organic Chemistry and Hydrocarbons ◽

10.1201/9781351205795-8 ◽

2019 ◽

pp. 115-128

Author(s):

Caio Lima Firme

Keyword(s):

Potential Energy ◽

Quantum Chemistry ◽

Potential Energy Surface ◽

Energy Surface ◽

Transition States ◽

Geometric Parameters ◽

Energy Derivatives ◽

Optimized Geometries

DFT Study of Thermal 1,3-Dipolar Cycloaddition Reactions between Alkynyl Metal(0) Fischer Carbene Complexes and 3H-1,2-Dithiole-3-thione Derivatives

Organometallics ◽

10.1021/om1007105 ◽

2011 ◽

Vol 30 (3) ◽

pp. 466-476 ◽

Cited By ~ 35

Author(s):

Diego M. Andrada ◽

Alejandro M. Granados ◽

Miquel Solà ◽

Israel Fernández

Keyword(s):

Dft Study ◽

Dipolar Cycloaddition ◽

Cycloaddition Reactions ◽

Fischer Carbene Complexes ◽

Carbene Complexes ◽

Fischer Carbene

Oxidative addition transition states of Pd(0) complexes in polar solvent—a DFT study involving implicit and explicit solvation

Tetrahedron ◽

10.1016/j.tet.2013.03.095 ◽

2013 ◽

Vol 69 (27-28) ◽

pp. 5715-5718 ◽

Cited By ~ 29

Author(s):

Eirik Lyngvi ◽

Franziska Schoenebeck

Keyword(s):

Polar Solvent ◽

Transition States ◽

Oxidative Addition ◽

Dft Study ◽

Implicit And Explicit ◽

Explicit Solvation

ChemInform Abstract: Theoretical Study of the 1,3-Dipolar Cycloaddition Reactions of Azomethine Ylides. A DFT Study of Reaction Between Trifluoromethyl Thiomethyl Azomethine Ylide and Acrylonitrile.

ChemInform ◽

10.1002/chin.199934054 ◽

2010 ◽

Vol 30 (34) ◽

pp. no-no

Author(s):

Luis R. Domingo

Keyword(s):

Theoretical Study ◽

Dft Study ◽

Azomethine Ylides ◽

Azomethine Ylide ◽

Dipolar Cycloaddition ◽

Cycloaddition Reactions

A DFT study on the mechanisms for the cycloaddition reactions between 1−aza-2-azoniaallene cations and acetylenes

Journal of Molecular Modeling ◽

10.1007/s00894-012-1521-1 ◽

2012 ◽

Vol 19 (1) ◽

pp. 83-95 ◽

Cited By ~ 3

Author(s):

Jing-mei Wang ◽

Zhi-ming Li ◽

Quan-rui Wang ◽

Feng-gang Tao

Keyword(s):

Dft Study ◽

Cycloaddition Reactions

Re-evaluation of the Mn(salen) mediated epoxidation of alkenes by means of the B3LYP* density functionalElectronic supplementary information (ESI) available: Optimised geometries, bonding energies, final gradients, spin expectation values, and imaginary frequencies for transition states. See http://www.rsc.org/suppdata/cp/b4/b402188f/

Physical Chemistry Chemical Physics ◽

10.1039/b402188f ◽

2004 ◽

Vol 6 (13) ◽

pp. 3747 ◽

Cited By ~ 13

Author(s):

Heiko Jacobsen ◽

Luigi Cavallo

Keyword(s):

Transition States ◽

Supplementary Information ◽

Expectation Values ◽

Epoxidation Of Alkenes

An experimental and theoretical dissection of potassium cation/glycine interactionsElectronic supplementary information (ESI) available: Fig. S1 shows a complete set of figures for collision-induced dissociation of six potassiated complexes with Xe. Table S1 lists vibrational frequencies and average vibrational energies at 298 K of the neutral molecules and potassiated complexes determined from vibrational analysis at the MP2(full)/6-31G(d) level. Table S2 lists rotational constants for the potassiated complexes and products for all seven K+(L) systems calculated at the same level of theory. Tables S3, S4, and S5 contain Cartesian coordinates for the neutral ligands and potassiated complexes calculated at the MP2(full)/6-31G(d), MP2(full)/6-31+G(d,p), and B3LYP/aug-cc-pVDZ levels. See http://www.rsc.org/suppdata/cp/b3/b315642g/

Physical Chemistry Chemical Physics ◽

10.1039/b315642g ◽

2004 ◽

Vol 6 (10) ◽

pp. 2588 ◽

Cited By ~ 44

Author(s):

R. M. Moision ◽

P. B. Armentrout

Keyword(s):

Vibrational Analysis ◽

Supplementary Information ◽

Potassium Cation ◽

Collision Induced Dissociation ◽

Rotational Constants ◽

Cartesian Coordinates ◽

Complete Set ◽

Vibrational Energies ◽

Neutral Ligands ◽

L Systems

A DFT Study of the Domino Inter [4 + 2]/Intra [3 + 2] Cycloaddition Reactions of Nitroalkenes with Enol Ethers

The Journal of Organic Chemistry ◽

10.1021/jo991507z ◽

2000 ◽

Vol 65 (4) ◽

pp. 1076-1083 ◽

Cited By ~ 21

Author(s):

Luis R. Domingo ◽

Amparo Asensio

Keyword(s):

Dft Study ◽

Cycloaddition Reactions ◽

Enol Ethers

A TDDFT description of the low-energy excited states of copper and zinc metalloenediynesElectronic supplementary information (ESI) available: Cartesian coordinates of optimized structures and tables of the TDDFT configurations for each excited state. See http://www.rsc.org/suppdata/cc/b3/b308633j/

Chemical Communications ◽

10.1039/b308633j ◽

2003 ◽

pp. 2876 ◽

Cited By ~ 3

Author(s):

Aurora E. Clark ◽

Ernest R. Davidson ◽

Jeffrey M. Zaleski

Keyword(s):

Excited State ◽

Excited States ◽

Low Energy ◽

Supplementary Information ◽

Cartesian Coordinates ◽

Copper And Zinc