Density Functional Calculations of E2 and SN2 Reactions: Effects of the Choice of Method, Algorithm, and Numerical Accuracy-Reference-Cited by-同舟云学术

Density Functional Calculations of E2 and SN2 Reactions: Effects of the Choice of Method, Algorithm, and Numerical Accuracy

Published:2010-09-03 Issue:10 Volume:6 Page:3145-3152
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Swart Marcel¹,Solà Miquel¹,Bickelhaupt F. Matthias¹

Affiliation:

1. Institut de Química Computacional and Departament de Química, Universitat de Girona, Campus Montilivi, E-17071 Girona, Spain, Institució Catalana de Recerca i Estudis Avançats (ICREA), Pg. Lluís Companys 23, E-08010 Barcelona, Spain, and Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling (ACMM), Scheikundig Laboratorium der Vrije Universiteit, De Boelelaan 1083, NL-1081 HV Amsterdam, The Netherlands

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct100454c

Reference35 articles.

1. Carey, F. A. and Sundberg, R. J.Advanced Organic Chemistry, Part A: Structure and Mechanisms;Springer:New York, 2007; pp389−472and548−578.

2. E2 and SN2 Reactions of X− + CH3CH2X (X = F, Cl); an ab Initio and DFT Benchmark Study

3. Optimized Slater-type basis sets for the elements 1-118

4. Assessment of Density Functional Theory for Model SN2 Reactions: CH3X + F- (X = F, Cl, CN, OH, SH, NH2, PH2)

Cited by 36 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. New symmetric palladacycle complexes including phosphorus ylide: synthesis, characterization, theoretical and cytotoxicity studies;Monatshefte für Chemie - Chemical Monthly;2024-08-01

2. Competing C and N as Reactive Centers for Microsolvated Ambident Nucleophiles CN^–(H₂O)_n=0–3: A Theoretical Study of E2/S_N2 Reactions with CH₃CH₂X (X = Cl, Br, I);The Journal of Physical Chemistry A;2024-05-31

3. Solvent-induced dual nucleophiles and the α-effect in the S_N2 versus E2 competition;Physical Chemistry Chemical Physics;2024

4. S_N2 versus E2 Competition of Cyclic Ethers;Chemistry – A European Journal;2023-08-07

5. Mechanistic insights into the self-esterification of lactic acid under neutral and acidic conditions;Journal of Molecular Structure;2023-02