A high level theoretical investigation of the N2O4→2 NO2 dissociation reaction: Is there a transition state?

2003 ◽  
Vol 118 (9) ◽  
pp. 4060-4065 ◽  
Author(s):  
Fernando R. Ornellas ◽  
Stella M. Resende ◽  
Francisco B. C. Machado ◽  
Orlando Roberto-Neto
Keyword(s):  
Transition State ◽  
Theoretical Investigation ◽  
Dissociation Reaction ◽  
High Level

Excited doublet and quartet states of SiP: a high level theoretical investigation

2003 ◽  
Vol 295 (3) ◽  
pp. 195-203 ◽  
Author(s):  
Levi G dos Santos ◽  
Fernando R Ornellas
Keyword(s):  
Theoretical Investigation ◽  
High Level

A high level theoretical investigation of the cyclic hydrogen fluoride trimer

1997 ◽  
Vol 106 (23) ◽  
pp. 9627-9633 ◽  
Author(s):  
Gregory S. Tschumper ◽  
Yukio Yamaguchi ◽  
Henry F. Schaefer III
Keyword(s):  
Theoretical Investigation ◽  
Hydrogen Fluoride ◽  
High Level

scholarly journals Conformational study on the structures and energies of the weakly bound complexes of AlCl3 with diatomic molecules

2007 ◽  
Vol 5 (4) ◽  
pp. 1007-1018 ◽  
Author(s):  
Issac Jimenez-Fabian ◽  
Abraham Jalbout ◽  
Abderahim Boutalib
Keyword(s):  
Transition State ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Conformational Study ◽  
Weakly Bound ◽  
Hydrogen Halides ◽  
Strength Of Interaction ◽  
Weakly Bound Complexes ◽  
Aluminium Trichloride ◽  
High Level

AbstractIn this work we present the results of high level ab initio calculations on weakly bound complexes of aluminium trichloride and hydrogen halides, HX, halogens, X2 and diatomic interhalogens, XY (where X, Y = F, Cl, Br). Based upon these calculations we have predicted that all structures in the staggered conformation (except for Cl3AlFH and Cl3AlClH) are stable minima while those in the eclipsed configurations are transition state structures. In the XH complexes the strength of interaction with the Cl3Al group is FH > ClH > BrH. In the case of X2 species it is Br2 > F2 > Cl2, and finally in the XY (YX) group it is: FBr > ClBr > FCl > BrCl > BrF > ClF.

scholarly journals Conformational Sampling for Transition State Searches on a Computational Budget

2021 ◽  
Author(s):  
Qiyuan Zhao ◽  
Hsuan-Hao Hsu ◽  
Brett Savoie
Keyword(s):  
Transition State ◽  
Molecular Conformation ◽  
Conformational Space ◽  
Relative Advantage ◽  
Conformational Sampling ◽  
Reaction Prediction ◽  
Computational Budget ◽  
Reacting Systems ◽  
High Level ◽  
The Cost

Transition state searches are the basis for characterizing reaction mechanisms and activation energies, and are thus central to myriad chemical applications. Nevertheless, common search algorithms are sensitive to molecular conformation and the conformational space of even medium-sized reacting systems are too complex to explore with brute force. Here we show that it is possible to train a classifier to learn the features of conformers that conduce successful transition state searches, such that optimal conformers can be down-selected before incurring the cost of a high-level transition state search. To this end, we have benchmarked the use of a modern conformational generation algorithm with our reaction prediction methodology, Yet Another Reaction Program (YARP), for reaction prediction tasks. We demonstrate that neglecting conformer contributions leads to qualitatively incorrect activation energy estimations for a broad range of reactions, whereas a simple random forest classifier can be used to reliably down-select low-barrier conformers. We also compare the relative advantage of performing conformational sampling on reactant, product, and putative transition state geometries. The robust performance of this relatively simple machine learning classifier mitigates cost as a factor when implementing conformational sampling into contemporary reaction prediction workflows.

scholarly journals Synthesis, Characterization, and Theoretical Investigation of a Transition State Analogue for Proton Transfer during C–H Activation by a Rhodium-Pincer Complex

2019 ◽  
Vol 38 (7) ◽  
pp. 1407-1412 ◽  
Author(s):  
Joseph J. Gair ◽  
Yehao Qiu ◽  
Rahul L. Khade ◽  
Natalie H. Chan ◽  
Alexander S. Filatov ◽  
...  
Keyword(s):  
Proton Transfer ◽  
Transition State ◽  
Theoretical Investigation ◽  
Pincer Complex ◽  
Transition State Analogue

Mapping of parent transition‐state wave functions into product rotations: An experimental and theoretical investigation of the photodissociation of FNO

1992 ◽  
Vol 96 (9) ◽  
pp. 6643-6653 ◽  
Author(s):  
Amy Ogai ◽  
James Brandon ◽  
Hanna Reisler ◽  
Hans Ulrich Suter ◽  
J. Robert Huber ◽  
...  
Keyword(s):  
Transition State ◽  
Theoretical Investigation ◽  
Wave Functions ◽  
State Wave

High level potential energy surface and mechanism of Al(CH3)2OCH3-promoted lactone polymerization: initiation and propagation

2017 ◽  
Vol 19 (13) ◽  
pp. 8989-8999 ◽  
Author(s):  
Stefan Vogt-Geisse ◽  
Ricardo A. Mata ◽  
Alejandro Toro-Labbé
Keyword(s):  
Potential Energy ◽  
Transition State ◽  
Potential Energy Surface ◽  
Stationary State ◽  
Energy Surface ◽  
Relative Energy ◽  
Initiation And Propagation ◽  
Initiation Reaction ◽  
High Level

A hitherto unreported, second transition state (TS2) is the stationary state with the highest relative energy of the Al(CH3)2OCH3 + glycolide initiation reaction.

scholarly journals Microscopic mechanism of light-induced tetrazole-quinone 1,3-dipolar cycloaddition: a MS-CASPT2 theoretical investigation

RSC Advances ◽  
2021 ◽  
Vol 11 (52) ◽  
pp. 32792-32798
Author(s):  
Yang He ◽  
Dong-Hui Xu ◽  
Yan-Jun Zhang ◽  
Chun Zhang ◽  
Jian-Min Guo ◽  
...  
Keyword(s):  
Theoretical Investigation ◽  
Dipolar Cycloaddition ◽  
Microscopic Mechanism ◽  
High Level ◽  
Caspt2 Calculations

The microscopic mechanisms of light-induced tetrazole-quinone 1,3-dipolar cycloaddition are elucidated using high level MS-CASPT2 calculations.

Sign in / Sign up

Export Citation Format

Share Document